Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8231807/Gau-8006.inp" -scrdir="/scratch/8231807/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 8011. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-14-f052.chk -------------------------------------------------------- # opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz -------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.48207 -0.71158 1.66166 1 -1.05497 -1.62236 2.09451 1 -1.2064 0.1363 2.29478 1 -2.57295 -0.80879 1.65048 6 -0.96246 -0.52137 0.22528 6 0.53161 -0.21003 0.2414 1 -0.53697 1.64127 -1.32232 6 1.56687 -0.96781 -0.54277 1 1.43216 -0.72976 -1.61393 1 1.36268 -2.04375 -0.46657 6 3.01519 -0.67533 -0.13232 1 3.19056 -0.93458 0.91765 1 3.70373 -1.26298 -0.74956 1 3.25956 0.38349 -0.25737 6 -1.33561 -1.71599 -0.65748 1 -1.02441 -1.55895 -1.69315 1 -0.88139 -2.64112 -0.28626 1 -2.42325 -1.83845 -0.64231 8 -1.69662 0.65654 -0.21253 8 -1.26208 1.01812 -1.55303 8 0.92861 0.87626 0.90448 8 0.63403 2.14766 0.18072 1 -0.08106 2.50363 0.74233 The following ModRedundant input section has been read: B 21 22 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(1,3) 1.0935 estimate D2E/DX2 ! ! R3 R(1,4) 1.0953 estimate D2E/DX2 ! ! R4 R(1,5) 1.5393 estimate D2E/DX2 ! ! R5 R(5,6) 1.5263 estimate D2E/DX2 ! ! R6 R(5,15) 1.5315 estimate D2E/DX2 ! ! R7 R(5,19) 1.4554 estimate D2E/DX2 ! ! R8 R(6,8) 1.5036 estimate D2E/DX2 ! ! R9 R(6,21) 1.3332 estimate D2E/DX2 ! ! R10 R(7,20) 0.9835 estimate D2E/DX2 ! ! R11 R(8,9) 1.1055 estimate D2E/DX2 ! ! R12 R(8,10) 1.0978 estimate D2E/DX2 ! ! R13 R(8,11) 1.5335 estimate D2E/DX2 ! ! R14 R(11,12) 1.0956 estimate D2E/DX2 ! ! R15 R(11,13) 1.0956 estimate D2E/DX2 ! ! R16 R(11,14) 1.0938 estimate D2E/DX2 ! ! R17 R(15,16) 1.0928 estimate D2E/DX2 ! ! R18 R(15,17) 1.0954 estimate D2E/DX2 ! ! R19 R(15,18) 1.0946 estimate D2E/DX2 ! ! R20 R(19,20) 1.4548 estimate D2E/DX2 ! ! R21 R(21,22) 1.4923 Frozen ! ! R22 R(22,23) 0.9765 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.5239 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.5819 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.8733 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0157 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0612 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.7348 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.2312 estimate D2E/DX2 ! ! A8 A(1,5,15) 111.0527 estimate D2E/DX2 ! ! A9 A(1,5,19) 102.1481 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.8099 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.3834 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.5727 estimate D2E/DX2 ! ! A13 A(5,6,8) 124.4493 estimate D2E/DX2 ! ! A14 A(5,6,21) 117.5791 estimate D2E/DX2 ! ! A15 A(8,6,21) 117.7109 estimate D2E/DX2 ! ! A16 A(6,8,9) 108.2339 estimate D2E/DX2 ! ! A17 A(6,8,10) 109.2493 estimate D2E/DX2 ! ! A18 A(6,8,11) 114.4909 estimate D2E/DX2 ! ! A19 A(9,8,10) 104.8109 estimate D2E/DX2 ! ! A20 A(9,8,11) 109.4721 estimate D2E/DX2 ! ! A21 A(10,8,11) 110.1213 estimate D2E/DX2 ! ! A22 A(8,11,12) 111.2566 estimate D2E/DX2 ! ! A23 A(8,11,13) 109.9037 estimate D2E/DX2 ! ! A24 A(8,11,14) 111.4083 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.2033 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.6292 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.3239 estimate D2E/DX2 ! ! A28 A(5,15,16) 111.3953 estimate D2E/DX2 ! ! A29 A(5,15,17) 111.247 estimate D2E/DX2 ! ! A30 A(5,15,18) 108.7455 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.9324 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.1911 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.2292 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.1273 estimate D2E/DX2 ! ! A35 A(7,20,19) 99.296 estimate D2E/DX2 ! ! A36 A(6,21,22) 113.2154 estimate D2E/DX2 ! ! A37 A(21,22,23) 100.1482 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -67.7689 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 59.3076 estimate D2E/DX2 ! ! D3 D(2,1,5,19) 176.0541 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 52.3104 estimate D2E/DX2 ! ! D5 D(3,1,5,15) 179.387 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -63.8665 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 172.9133 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -60.0102 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 56.7363 estimate D2E/DX2 ! ! D10 D(1,5,6,8) 126.5865 estimate D2E/DX2 ! ! D11 D(1,5,6,21) -59.4277 estimate D2E/DX2 ! ! D12 D(15,5,6,8) 1.0595 estimate D2E/DX2 ! ! D13 D(15,5,6,21) 175.0453 estimate D2E/DX2 ! ! D14 D(19,5,6,8) -121.857 estimate D2E/DX2 ! ! D15 D(19,5,6,21) 52.1287 estimate D2E/DX2 ! ! D16 D(1,5,15,16) 176.4319 estimate D2E/DX2 ! ! D17 D(1,5,15,17) -61.8177 estimate D2E/DX2 ! ! D18 D(1,5,15,18) 57.2857 estimate D2E/DX2 ! ! D19 D(6,5,15,16) -58.478 estimate D2E/DX2 ! ! D20 D(6,5,15,17) 63.2724 estimate D2E/DX2 ! ! D21 D(6,5,15,18) -177.6243 estimate D2E/DX2 ! ! D22 D(19,5,15,16) 64.3349 estimate D2E/DX2 ! ! D23 D(19,5,15,17) -173.9148 estimate D2E/DX2 ! ! D24 D(19,5,15,18) -54.8114 estimate D2E/DX2 ! ! D25 D(1,5,19,20) 177.05 estimate D2E/DX2 ! ! D26 D(6,5,19,20) 60.2601 estimate D2E/DX2 ! ! D27 D(15,5,19,20) -65.1411 estimate D2E/DX2 ! ! D28 D(5,6,8,9) 70.4117 estimate D2E/DX2 ! ! D29 D(5,6,8,10) -43.1742 estimate D2E/DX2 ! ! D30 D(5,6,8,11) -167.194 estimate D2E/DX2 ! ! D31 D(21,6,8,9) -103.5668 estimate D2E/DX2 ! ! D32 D(21,6,8,10) 142.8473 estimate D2E/DX2 ! ! D33 D(21,6,8,11) 18.8275 estimate D2E/DX2 ! ! D34 D(5,6,21,22) -75.2743 estimate D2E/DX2 ! ! D35 D(8,6,21,22) 99.125 estimate D2E/DX2 ! ! D36 D(6,8,11,12) 60.2674 estimate D2E/DX2 ! ! D37 D(6,8,11,13) -179.9086 estimate D2E/DX2 ! ! D38 D(6,8,11,14) -59.8362 estimate D2E/DX2 ! ! D39 D(9,8,11,12) -178.0134 estimate D2E/DX2 ! ! D40 D(9,8,11,13) -58.1894 estimate D2E/DX2 ! ! D41 D(9,8,11,14) 61.883 estimate D2E/DX2 ! ! D42 D(10,8,11,12) -63.2861 estimate D2E/DX2 ! ! D43 D(10,8,11,13) 56.5379 estimate D2E/DX2 ! ! D44 D(10,8,11,14) 176.6103 estimate D2E/DX2 ! ! D45 D(5,19,20,7) -91.0687 estimate D2E/DX2 ! ! D46 D(6,21,22,23) 109.0706 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482074 -0.711577 1.661661 2 1 0 -1.054968 -1.622363 2.094506 3 1 0 -1.206400 0.136304 2.294782 4 1 0 -2.572946 -0.808793 1.650484 5 6 0 -0.962461 -0.521367 0.225284 6 6 0 0.531614 -0.210029 0.241397 7 1 0 -0.536973 1.641267 -1.322319 8 6 0 1.566865 -0.967808 -0.542774 9 1 0 1.432160 -0.729762 -1.613927 10 1 0 1.362681 -2.043751 -0.466574 11 6 0 3.015194 -0.675334 -0.132316 12 1 0 3.190562 -0.934584 0.917646 13 1 0 3.703727 -1.262984 -0.749563 14 1 0 3.259561 0.383490 -0.257371 15 6 0 -1.335610 -1.715985 -0.657482 16 1 0 -1.024405 -1.558952 -1.693150 17 1 0 -0.881393 -2.641116 -0.286260 18 1 0 -2.423254 -1.838448 -0.642309 19 8 0 -1.696618 0.656538 -0.212526 20 8 0 -1.262076 1.018124 -1.553033 21 8 0 0.928609 0.876263 0.904480 22 8 0 0.634028 2.147659 0.180718 23 1 0 -0.081064 2.503626 0.742333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095128 0.000000 3 H 1.093499 1.776500 0.000000 4 H 1.095252 1.778569 1.782071 0.000000 5 C 1.539271 2.171345 2.185145 2.169671 0.000000 6 C 2.514685 2.818855 2.712384 3.461551 1.526254 7 H 3.915767 4.753345 3.974477 4.357240 2.693158 8 C 3.771103 3.775936 4.118469 4.687611 2.680804 9 H 4.384355 4.553572 4.794797 5.167543 3.026605 10 H 3.794299 3.547073 4.356364 4.636401 2.864019 11 C 4.842013 4.735168 4.936742 5.867154 3.996664 12 H 4.736752 4.458987 4.730389 5.811273 4.230569 13 H 5.745484 5.555453 5.944358 6.735216 4.824275 14 H 5.231153 5.307535 5.149698 6.251367 4.344789 15 C 2.531543 2.767844 3.487626 2.771408 1.531544 16 H 3.490310 3.788310 4.337121 3.760400 2.181928 17 H 2.806837 2.595387 3.805453 3.157489 2.182106 18 H 2.732020 3.067418 3.742577 2.517836 2.149729 19 O 2.330310 3.305677 2.607211 2.527044 1.455378 20 O 3.657119 4.507727 3.947960 3.913889 2.371121 21 O 2.984284 3.404977 2.653063 3.956870 2.447616 22 O 3.853091 4.552841 3.449926 4.602771 3.110380 23 H 3.625676 4.449792 3.046423 4.243387 3.192927 6 7 8 9 10 6 C 0.000000 7 H 2.648468 0.000000 8 C 1.503628 3.441090 0.000000 9 H 2.126813 3.095852 1.105523 0.000000 10 H 2.134111 4.233243 1.097794 1.745799 0.000000 11 C 2.554279 4.404616 1.533517 2.168901 2.171426 12 H 2.837657 5.054401 2.184107 3.089141 2.547050 13 H 3.486118 5.171679 2.167042 2.488266 2.483984 14 H 2.835971 4.138815 2.184647 2.533568 3.087623 15 C 2.561721 3.514395 2.999548 3.089980 2.724821 16 H 2.825466 3.258298 2.896117 2.593944 2.727214 17 H 2.860978 4.419372 2.976529 3.281539 2.329211 18 H 3.487683 4.016078 4.085214 4.127644 3.795568 19 O 2.433516 1.883111 3.660312 3.697973 4.088449 20 O 2.818805 0.983519 3.601035 3.212121 4.176700 21 O 1.333160 2.773409 2.429509 3.029068 3.254948 22 O 2.360691 1.971496 3.331630 3.483865 4.303236 23 H 2.826700 2.283485 4.051916 4.277453 4.921838 11 12 13 14 15 11 C 0.000000 12 H 1.095621 0.000000 13 H 1.095630 1.775041 0.000000 14 H 1.093829 1.767129 1.774940 0.000000 15 C 4.504248 4.855703 5.060495 5.067887 0.000000 16 H 4.419880 4.997203 4.830444 4.918019 1.092756 17 H 4.367080 4.576293 4.810117 5.128019 1.095439 18 H 5.584769 5.896216 6.154881 6.113884 1.094622 19 O 4.897090 5.262460 5.756449 4.963897 2.440733 20 O 4.814694 5.453743 5.523424 4.746230 2.877980 21 O 2.799328 2.897546 3.874728 2.650672 3.779704 22 O 3.706377 4.071750 4.681983 3.193374 4.416990 23 H 4.523009 4.749269 5.544163 4.080951 4.619360 16 17 18 19 20 16 H 0.000000 17 H 1.780694 0.000000 18 H 1.771768 1.774368 0.000000 19 O 2.748184 3.397727 2.633945 0.000000 20 O 2.591803 3.890973 3.215238 1.454830 0.000000 21 O 4.061061 4.131092 4.582270 2.861433 3.295238 22 O 4.472219 5.044496 5.090520 2.794637 2.806591 23 H 4.829701 5.307250 5.124129 2.633155 2.978290 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.921989 0.976463 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482074 -0.711577 1.661661 2 1 0 -1.054968 -1.622363 2.094506 3 1 0 -1.206400 0.136304 2.294782 4 1 0 -2.572946 -0.808793 1.650484 5 6 0 -0.962461 -0.521367 0.225284 6 6 0 0.531614 -0.210029 0.241397 7 1 0 -0.536973 1.641267 -1.322319 8 6 0 1.566865 -0.967808 -0.542774 9 1 0 1.432160 -0.729762 -1.613927 10 1 0 1.362681 -2.043751 -0.466574 11 6 0 3.015194 -0.675334 -0.132316 12 1 0 3.190562 -0.934584 0.917646 13 1 0 3.703727 -1.262984 -0.749563 14 1 0 3.259561 0.383490 -0.257371 15 6 0 -1.335610 -1.715985 -0.657482 16 1 0 -1.024405 -1.558952 -1.693150 17 1 0 -0.881393 -2.641116 -0.286260 18 1 0 -2.423254 -1.838448 -0.642309 19 8 0 -1.696618 0.656538 -0.212526 20 8 0 -1.262076 1.018124 -1.553033 21 8 0 0.928609 0.876263 0.904480 22 8 0 0.634028 2.147659 0.180718 23 1 0 -0.081064 2.503626 0.742333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5693256 1.0814936 0.9147383 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.0474676852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.0320144071 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.42D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165341684 A.U. after 17 cycles NFock= 17 Conv=0.86D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32783 -19.31641 -19.31206 -19.29916 -10.36621 Alpha occ. eigenvalues -- -10.36570 -10.30431 -10.29028 -10.28413 -10.28216 Alpha occ. eigenvalues -- -1.23798 -1.21189 -1.06366 -1.01112 -0.89733 Alpha occ. eigenvalues -- -0.86838 -0.80061 -0.77691 -0.71212 -0.66778 Alpha occ. eigenvalues -- -0.62250 -0.61471 -0.59433 -0.57078 -0.55037 Alpha occ. eigenvalues -- -0.54112 -0.52427 -0.52324 -0.49686 -0.48379 Alpha occ. eigenvalues -- -0.47812 -0.47186 -0.45751 -0.45359 -0.44457 Alpha occ. eigenvalues -- -0.43571 -0.41323 -0.38896 -0.37634 -0.35771 Alpha occ. eigenvalues -- -0.29262 Alpha virt. eigenvalues -- 0.02785 0.03338 0.03621 0.03838 0.05126 Alpha virt. eigenvalues -- 0.05335 0.05521 0.05741 0.06192 0.06953 Alpha virt. eigenvalues -- 0.07378 0.07849 0.08015 0.08272 0.09342 Alpha virt. eigenvalues -- 0.10273 0.10978 0.11092 0.11430 0.11820 Alpha virt. eigenvalues -- 0.12146 0.12529 0.13082 0.13522 0.14052 Alpha virt. eigenvalues -- 0.14464 0.14588 0.15360 0.15469 0.15625 Alpha virt. eigenvalues -- 0.16074 0.16939 0.17217 0.17624 0.18372 Alpha virt. eigenvalues -- 0.18911 0.19155 0.20458 0.20626 0.20977 Alpha virt. eigenvalues -- 0.21438 0.21890 0.22397 0.22736 0.23470 Alpha virt. eigenvalues -- 0.23517 0.23844 0.24225 0.24877 0.25244 Alpha virt. eigenvalues -- 0.25570 0.26357 0.26603 0.26708 0.27418 Alpha virt. eigenvalues -- 0.27828 0.28284 0.28730 0.29088 0.29347 Alpha virt. eigenvalues -- 0.30308 0.30936 0.31110 0.31701 0.32480 Alpha virt. eigenvalues -- 0.33016 0.33601 0.33917 0.34088 0.34512 Alpha virt. eigenvalues -- 0.34685 0.35221 0.35749 0.35954 0.36800 Alpha virt. eigenvalues -- 0.37474 0.37932 0.38076 0.38526 0.38833 Alpha virt. eigenvalues -- 0.39107 0.39396 0.39789 0.40520 0.40703 Alpha virt. eigenvalues -- 0.41455 0.41738 0.42276 0.42432 0.42704 Alpha virt. eigenvalues -- 0.43679 0.43729 0.44235 0.44833 0.45211 Alpha virt. eigenvalues -- 0.45353 0.45828 0.46282 0.46600 0.47169 Alpha virt. eigenvalues -- 0.47306 0.47590 0.48168 0.48785 0.49285 Alpha virt. eigenvalues -- 0.49395 0.49802 0.50239 0.50928 0.51028 Alpha virt. eigenvalues -- 0.51400 0.51803 0.52360 0.53182 0.53435 Alpha virt. eigenvalues -- 0.53562 0.54034 0.54348 0.55004 0.55801 Alpha virt. eigenvalues -- 0.56163 0.56708 0.57255 0.58044 0.58158 Alpha virt. eigenvalues -- 0.59176 0.59452 0.59589 0.60800 0.61294 Alpha virt. eigenvalues -- 0.61536 0.62442 0.63036 0.63153 0.63941 Alpha virt. eigenvalues -- 0.64253 0.65158 0.65805 0.66533 0.67079 Alpha virt. eigenvalues -- 0.67336 0.68651 0.69278 0.69328 0.69843 Alpha virt. eigenvalues -- 0.71105 0.72185 0.73567 0.73839 0.74285 Alpha virt. eigenvalues -- 0.74522 0.75516 0.75985 0.76369 0.77086 Alpha virt. eigenvalues -- 0.78113 0.78288 0.79417 0.80312 0.80566 Alpha virt. eigenvalues -- 0.81170 0.81857 0.82230 0.82833 0.83199 Alpha virt. eigenvalues -- 0.84015 0.84361 0.84772 0.85737 0.85881 Alpha virt. eigenvalues -- 0.87231 0.87627 0.87937 0.88067 0.89244 Alpha virt. eigenvalues -- 0.89437 0.89668 0.90191 0.90740 0.91303 Alpha virt. eigenvalues -- 0.91819 0.92258 0.92811 0.93393 0.94004 Alpha virt. eigenvalues -- 0.95104 0.95422 0.96115 0.96544 0.96752 Alpha virt. eigenvalues -- 0.96969 0.97662 0.98296 0.98799 0.99749 Alpha virt. eigenvalues -- 1.00225 1.00371 1.00860 1.01529 1.01722 Alpha virt. eigenvalues -- 1.02710 1.03062 1.03442 1.04460 1.05205 Alpha virt. eigenvalues -- 1.06039 1.06509 1.06981 1.07205 1.08148 Alpha virt. eigenvalues -- 1.08703 1.09406 1.09667 1.10510 1.10829 Alpha virt. eigenvalues -- 1.11314 1.11738 1.12007 1.13068 1.13929 Alpha virt. eigenvalues -- 1.14691 1.15026 1.15839 1.16503 1.17179 Alpha virt. eigenvalues -- 1.17613 1.18228 1.18836 1.19984 1.20476 Alpha virt. eigenvalues -- 1.21462 1.22086 1.22730 1.22924 1.23661 Alpha virt. eigenvalues -- 1.24307 1.24790 1.25456 1.25695 1.26259 Alpha virt. eigenvalues -- 1.27393 1.28270 1.29446 1.30068 1.31165 Alpha virt. eigenvalues -- 1.31412 1.31550 1.32425 1.33497 1.34281 Alpha virt. eigenvalues -- 1.35421 1.35818 1.36330 1.36714 1.37004 Alpha virt. eigenvalues -- 1.37676 1.38413 1.38885 1.39420 1.40126 Alpha virt. eigenvalues -- 1.41375 1.41511 1.42206 1.43150 1.43544 Alpha virt. eigenvalues -- 1.44301 1.44807 1.45837 1.47521 1.48184 Alpha virt. eigenvalues -- 1.48879 1.49210 1.49658 1.49999 1.51089 Alpha virt. eigenvalues -- 1.51477 1.52735 1.54284 1.54820 1.55154 Alpha virt. eigenvalues -- 1.55600 1.56058 1.57438 1.57676 1.57954 Alpha virt. eigenvalues -- 1.58207 1.59034 1.59900 1.60044 1.60413 Alpha virt. eigenvalues -- 1.61155 1.61237 1.62379 1.62924 1.63303 Alpha virt. eigenvalues -- 1.64384 1.64564 1.64715 1.65259 1.65590 Alpha virt. eigenvalues -- 1.66679 1.67698 1.68523 1.69122 1.69301 Alpha virt. eigenvalues -- 1.70110 1.71329 1.72204 1.72500 1.73667 Alpha virt. eigenvalues -- 1.73918 1.74898 1.75381 1.75944 1.76813 Alpha virt. eigenvalues -- 1.77844 1.78471 1.79633 1.80484 1.80561 Alpha virt. eigenvalues -- 1.81497 1.82321 1.82730 1.83843 1.84946 Alpha virt. eigenvalues -- 1.85497 1.85606 1.87228 1.87874 1.88346 Alpha virt. eigenvalues -- 1.89745 1.90013 1.90932 1.91628 1.92159 Alpha virt. eigenvalues -- 1.92973 1.94222 1.95476 1.96419 1.97076 Alpha virt. eigenvalues -- 1.97711 1.99411 1.99788 2.00830 2.01640 Alpha virt. eigenvalues -- 2.01725 2.02921 2.03232 2.04405 2.04960 Alpha virt. eigenvalues -- 2.07042 2.08718 2.09803 2.09936 2.11038 Alpha virt. eigenvalues -- 2.11660 2.12356 2.13137 2.14365 2.14788 Alpha virt. eigenvalues -- 2.16233 2.16350 2.17308 2.18118 2.18991 Alpha virt. eigenvalues -- 2.19824 2.21131 2.21599 2.22377 2.23051 Alpha virt. eigenvalues -- 2.24559 2.25857 2.26902 2.27674 2.27906 Alpha virt. eigenvalues -- 2.29163 2.31096 2.31535 2.32893 2.33233 Alpha virt. eigenvalues -- 2.34778 2.35292 2.35837 2.36414 2.37420 Alpha virt. eigenvalues -- 2.39432 2.41774 2.42126 2.43139 2.44762 Alpha virt. eigenvalues -- 2.46109 2.47748 2.48136 2.50669 2.52305 Alpha virt. eigenvalues -- 2.53988 2.55329 2.57505 2.58752 2.59357 Alpha virt. eigenvalues -- 2.59901 2.62063 2.63113 2.65539 2.66825 Alpha virt. eigenvalues -- 2.67960 2.70874 2.72424 2.74142 2.74788 Alpha virt. eigenvalues -- 2.76736 2.77695 2.78465 2.80773 2.81798 Alpha virt. eigenvalues -- 2.83502 2.84031 2.86237 2.87220 2.89677 Alpha virt. eigenvalues -- 2.91640 2.93105 2.94237 2.96621 2.98331 Alpha virt. eigenvalues -- 2.99710 3.02181 3.02900 3.04850 3.06871 Alpha virt. eigenvalues -- 3.07854 3.09720 3.12441 3.12838 3.17371 Alpha virt. eigenvalues -- 3.18533 3.20295 3.21374 3.23209 3.23678 Alpha virt. eigenvalues -- 3.23823 3.26403 3.26948 3.28346 3.30264 Alpha virt. eigenvalues -- 3.32246 3.34991 3.35179 3.35546 3.37013 Alpha virt. eigenvalues -- 3.37744 3.38475 3.40037 3.40719 3.42303 Alpha virt. eigenvalues -- 3.43860 3.44099 3.44812 3.46524 3.47894 Alpha virt. eigenvalues -- 3.48119 3.49097 3.49933 3.51629 3.52675 Alpha virt. eigenvalues -- 3.54395 3.54891 3.56292 3.57035 3.58260 Alpha virt. eigenvalues -- 3.58958 3.59132 3.60688 3.61524 3.61829 Alpha virt. eigenvalues -- 3.62972 3.64322 3.65783 3.66506 3.67593 Alpha virt. eigenvalues -- 3.69477 3.69998 3.71115 3.71851 3.72455 Alpha virt. eigenvalues -- 3.73895 3.74303 3.76096 3.76391 3.77249 Alpha virt. eigenvalues -- 3.78619 3.79795 3.81024 3.81675 3.82780 Alpha virt. eigenvalues -- 3.85240 3.85626 3.86674 3.87124 3.90298 Alpha virt. eigenvalues -- 3.90476 3.90538 3.92406 3.94018 3.95247 Alpha virt. eigenvalues -- 3.95693 3.96384 3.97778 3.98676 3.99561 Alpha virt. eigenvalues -- 4.00073 4.01907 4.03055 4.03667 4.04063 Alpha virt. eigenvalues -- 4.05600 4.06863 4.08410 4.08824 4.10583 Alpha virt. eigenvalues -- 4.11469 4.13790 4.15624 4.16055 4.17676 Alpha virt. eigenvalues -- 4.18437 4.20117 4.20263 4.21495 4.21955 Alpha virt. eigenvalues -- 4.25115 4.25503 4.27439 4.28065 4.28419 Alpha virt. eigenvalues -- 4.30453 4.32965 4.33699 4.33840 4.35389 Alpha virt. eigenvalues -- 4.37783 4.38491 4.39119 4.41787 4.41903 Alpha virt. eigenvalues -- 4.43010 4.44783 4.45967 4.47487 4.49158 Alpha virt. eigenvalues -- 4.50103 4.50966 4.51382 4.53020 4.53668 Alpha virt. eigenvalues -- 4.54458 4.56384 4.57231 4.57709 4.59475 Alpha virt. eigenvalues -- 4.61078 4.62584 4.63251 4.64221 4.64792 Alpha virt. eigenvalues -- 4.65417 4.66137 4.66635 4.68707 4.70809 Alpha virt. eigenvalues -- 4.72639 4.74067 4.75128 4.75856 4.79277 Alpha virt. eigenvalues -- 4.79532 4.81809 4.83206 4.85090 4.85420 Alpha virt. eigenvalues -- 4.87522 4.89983 4.90793 4.91930 4.93995 Alpha virt. eigenvalues -- 4.96486 4.97843 4.98162 5.00876 5.02426 Alpha virt. eigenvalues -- 5.02812 5.04773 5.05512 5.06920 5.08612 Alpha virt. eigenvalues -- 5.09322 5.11178 5.13085 5.13441 5.14144 Alpha virt. eigenvalues -- 5.15867 5.17888 5.18447 5.19315 5.21578 Alpha virt. eigenvalues -- 5.23093 5.24043 5.24505 5.25820 5.27367 Alpha virt. eigenvalues -- 5.29003 5.30195 5.31380 5.33101 5.34669 Alpha virt. eigenvalues -- 5.36147 5.37984 5.39688 5.39864 5.42435 Alpha virt. eigenvalues -- 5.44968 5.45665 5.48621 5.48967 5.51403 Alpha virt. eigenvalues -- 5.54868 5.56380 5.57121 5.58208 5.59740 Alpha virt. eigenvalues -- 5.63481 5.66162 5.69457 5.75489 5.81660 Alpha virt. eigenvalues -- 5.83014 5.84170 5.88156 5.89104 5.89736 Alpha virt. eigenvalues -- 5.93505 5.94509 5.95513 5.97131 5.99424 Alpha virt. eigenvalues -- 6.02745 6.04451 6.06451 6.09483 6.10947 Alpha virt. eigenvalues -- 6.20288 6.21511 6.27326 6.34923 6.37421 Alpha virt. eigenvalues -- 6.41231 6.47530 6.48661 6.50023 6.52513 Alpha virt. eigenvalues -- 6.54995 6.56138 6.58428 6.60156 6.63069 Alpha virt. eigenvalues -- 6.64353 6.66374 6.67138 6.69594 6.70407 Alpha virt. eigenvalues -- 6.73762 6.75733 6.78473 6.80170 6.82755 Alpha virt. eigenvalues -- 6.86102 6.89562 6.90229 6.93656 6.94636 Alpha virt. eigenvalues -- 6.97411 6.98476 7.00123 7.02179 7.03391 Alpha virt. eigenvalues -- 7.06054 7.07609 7.09248 7.12012 7.15189 Alpha virt. eigenvalues -- 7.21023 7.23848 7.29265 7.30136 7.37600 Alpha virt. eigenvalues -- 7.43438 7.48301 7.50023 7.58222 7.67190 Alpha virt. eigenvalues -- 7.71263 7.74135 7.79652 7.85124 8.06255 Alpha virt. eigenvalues -- 8.23287 8.31018 8.42943 15.03377 15.45022 Alpha virt. eigenvalues -- 15.62562 16.06845 17.01703 17.19476 17.76711 Alpha virt. eigenvalues -- 18.02382 18.95705 19.94066 Beta occ. eigenvalues -- -19.32837 -19.31129 -19.30944 -19.29914 -10.36641 Beta occ. eigenvalues -- -10.35624 -10.30474 -10.28976 -10.28410 -10.28205 Beta occ. eigenvalues -- -1.22917 -1.20925 -1.04839 -1.00956 -0.89174 Beta occ. eigenvalues -- -0.86688 -0.79964 -0.76578 -0.70816 -0.65424 Beta occ. eigenvalues -- -0.61838 -0.60539 -0.59048 -0.56425 -0.54576 Beta occ. eigenvalues -- -0.53566 -0.52178 -0.51261 -0.49507 -0.48192 Beta occ. eigenvalues -- -0.47688 -0.46929 -0.45502 -0.45096 -0.43989 Beta occ. eigenvalues -- -0.43179 -0.40658 -0.38506 -0.37563 -0.35469 Beta virt. eigenvalues -- -0.02180 0.02870 0.03452 0.03783 0.04174 Beta virt. eigenvalues -- 0.05288 0.05430 0.05718 0.06056 0.06461 Beta virt. eigenvalues -- 0.07412 0.07977 0.08115 0.08229 0.09131 Beta virt. eigenvalues -- 0.09861 0.10420 0.11103 0.11151 0.11521 Beta virt. eigenvalues -- 0.11935 0.12276 0.12647 0.13238 0.13706 Beta virt. eigenvalues -- 0.14137 0.14551 0.14695 0.15525 0.15585 Beta virt. eigenvalues -- 0.15775 0.16187 0.17004 0.17457 0.17701 Beta virt. eigenvalues -- 0.18510 0.19212 0.19307 0.20594 0.20730 Beta virt. eigenvalues -- 0.21110 0.21567 0.22085 0.22607 0.22858 Beta virt. eigenvalues -- 0.23582 0.23695 0.24004 0.24272 0.25137 Beta virt. eigenvalues -- 0.25502 0.25919 0.26502 0.26733 0.26862 Beta virt. eigenvalues -- 0.27645 0.28027 0.28465 0.29056 0.29255 Beta virt. eigenvalues -- 0.29747 0.30421 0.31153 0.31306 0.31838 Beta virt. eigenvalues -- 0.32650 0.33171 0.33689 0.34087 0.34344 Beta virt. eigenvalues -- 0.34649 0.34934 0.35566 0.35826 0.36044 Beta virt. eigenvalues -- 0.36991 0.37565 0.38037 0.38288 0.38649 Beta virt. eigenvalues -- 0.39010 0.39229 0.39500 0.40041 0.40599 Beta virt. eigenvalues -- 0.40889 0.41547 0.41829 0.42377 0.42542 Beta virt. eigenvalues -- 0.42768 0.43841 0.43906 0.44351 0.44985 Beta virt. eigenvalues -- 0.45266 0.45412 0.45924 0.46468 0.46821 Beta virt. eigenvalues -- 0.47227 0.47526 0.47740 0.48322 0.48926 Beta virt. eigenvalues -- 0.49387 0.49609 0.49901 0.50316 0.50974 Beta virt. eigenvalues -- 0.51100 0.51486 0.51896 0.52458 0.53251 Beta virt. eigenvalues -- 0.53510 0.53778 0.54115 0.54403 0.55104 Beta virt. eigenvalues -- 0.55889 0.56347 0.56773 0.57323 0.58126 Beta virt. eigenvalues -- 0.58262 0.59290 0.59498 0.59852 0.60914 Beta virt. eigenvalues -- 0.61382 0.61632 0.62503 0.63108 0.63491 Beta virt. eigenvalues -- 0.63980 0.64484 0.65135 0.65856 0.66648 Beta virt. eigenvalues -- 0.67172 0.67461 0.68741 0.69276 0.69420 Beta virt. eigenvalues -- 0.69936 0.71133 0.72270 0.73672 0.74009 Beta virt. eigenvalues -- 0.74304 0.74571 0.75543 0.76045 0.76426 Beta virt. eigenvalues -- 0.77150 0.78180 0.78344 0.79425 0.80426 Beta virt. eigenvalues -- 0.80628 0.81208 0.82005 0.82264 0.82906 Beta virt. eigenvalues -- 0.83265 0.84064 0.84399 0.84797 0.85824 Beta virt. eigenvalues -- 0.86007 0.87339 0.87640 0.87980 0.88132 Beta virt. eigenvalues -- 0.89224 0.89508 0.89786 0.90288 0.90823 Beta virt. eigenvalues -- 0.91399 0.91908 0.92322 0.92905 0.93513 Beta virt. eigenvalues -- 0.94132 0.95177 0.95428 0.96190 0.96595 Beta virt. eigenvalues -- 0.96831 0.97017 0.97798 0.98380 0.98872 Beta virt. eigenvalues -- 0.99936 1.00300 1.00450 1.01014 1.01556 Beta virt. eigenvalues -- 1.01748 1.02838 1.03247 1.03513 1.04565 Beta virt. eigenvalues -- 1.05333 1.06168 1.06580 1.06993 1.07238 Beta virt. eigenvalues -- 1.08255 1.08764 1.09510 1.09716 1.10557 Beta virt. eigenvalues -- 1.10902 1.11419 1.11743 1.12092 1.13134 Beta virt. eigenvalues -- 1.14075 1.14740 1.15089 1.15851 1.16575 Beta virt. eigenvalues -- 1.17262 1.17617 1.18260 1.18834 1.20001 Beta virt. eigenvalues -- 1.20493 1.21489 1.22139 1.22738 1.23009 Beta virt. eigenvalues -- 1.23773 1.24439 1.24851 1.25508 1.25748 Beta virt. eigenvalues -- 1.26303 1.27480 1.28291 1.29470 1.30130 Beta virt. eigenvalues -- 1.31166 1.31550 1.31684 1.32493 1.33489 Beta virt. eigenvalues -- 1.34429 1.35493 1.35876 1.36455 1.36725 Beta virt. eigenvalues -- 1.37181 1.37756 1.38480 1.38928 1.39468 Beta virt. eigenvalues -- 1.40162 1.41394 1.41704 1.42234 1.43252 Beta virt. eigenvalues -- 1.43652 1.44337 1.44913 1.45906 1.47583 Beta virt. eigenvalues -- 1.48270 1.49015 1.49302 1.49808 1.50058 Beta virt. eigenvalues -- 1.51158 1.51622 1.52813 1.54331 1.54889 Beta virt. eigenvalues -- 1.55256 1.55807 1.56166 1.57565 1.57756 Beta virt. eigenvalues -- 1.57988 1.58324 1.59084 1.59940 1.60086 Beta virt. eigenvalues -- 1.60519 1.61234 1.61367 1.62427 1.63019 Beta virt. eigenvalues -- 1.63403 1.64435 1.64647 1.64798 1.65379 Beta virt. eigenvalues -- 1.65820 1.66792 1.67800 1.68644 1.69235 Beta virt. eigenvalues -- 1.69543 1.70272 1.71393 1.72352 1.72541 Beta virt. eigenvalues -- 1.73739 1.74139 1.74987 1.75463 1.76087 Beta virt. eigenvalues -- 1.76929 1.78016 1.78613 1.79860 1.80531 Beta virt. eigenvalues -- 1.80773 1.81570 1.82405 1.82797 1.84023 Beta virt. eigenvalues -- 1.85004 1.85672 1.85860 1.87388 1.87952 Beta virt. eigenvalues -- 1.88367 1.89852 1.90177 1.91082 1.91861 Beta virt. eigenvalues -- 1.92329 1.93150 1.94336 1.95639 1.96680 Beta virt. eigenvalues -- 1.97367 1.97851 1.99588 1.99923 2.00975 Beta virt. eigenvalues -- 2.01766 2.01878 2.03062 2.03359 2.04539 Beta virt. eigenvalues -- 2.05177 2.07180 2.08842 2.09952 2.10062 Beta virt. eigenvalues -- 2.11107 2.11818 2.12578 2.13366 2.14474 Beta virt. eigenvalues -- 2.14914 2.16337 2.16436 2.17407 2.18377 Beta virt. eigenvalues -- 2.19069 2.19973 2.21254 2.21787 2.22524 Beta virt. eigenvalues -- 2.23284 2.24764 2.25911 2.27042 2.27815 Beta virt. eigenvalues -- 2.28124 2.29447 2.31252 2.31641 2.32954 Beta virt. eigenvalues -- 2.33320 2.35016 2.35412 2.35941 2.36591 Beta virt. eigenvalues -- 2.37579 2.39630 2.41928 2.42394 2.43337 Beta virt. eigenvalues -- 2.44946 2.46226 2.47951 2.48395 2.50855 Beta virt. eigenvalues -- 2.52543 2.54142 2.55617 2.57825 2.58949 Beta virt. eigenvalues -- 2.59591 2.60160 2.62200 2.63263 2.65782 Beta virt. eigenvalues -- 2.67092 2.68188 2.71091 2.72591 2.74367 Beta virt. eigenvalues -- 2.75027 2.76920 2.77904 2.78619 2.80947 Beta virt. eigenvalues -- 2.81974 2.83613 2.84372 2.86484 2.87354 Beta virt. eigenvalues -- 2.89937 2.91799 2.93321 2.94424 2.96848 Beta virt. eigenvalues -- 2.98561 3.00110 3.02566 3.03220 3.05259 Beta virt. eigenvalues -- 3.07054 3.08111 3.10283 3.12756 3.13193 Beta virt. eigenvalues -- 3.17585 3.18675 3.20651 3.21551 3.23684 Beta virt. eigenvalues -- 3.23892 3.24192 3.26845 3.27724 3.28622 Beta virt. eigenvalues -- 3.30527 3.32502 3.35296 3.35651 3.35905 Beta virt. eigenvalues -- 3.37277 3.37911 3.38617 3.40198 3.40934 Beta virt. eigenvalues -- 3.42528 3.44322 3.44593 3.45294 3.46719 Beta virt. eigenvalues -- 3.48050 3.48344 3.49397 3.50079 3.51884 Beta virt. eigenvalues -- 3.52883 3.54589 3.55145 3.56664 3.57186 Beta virt. eigenvalues -- 3.58759 3.59316 3.59641 3.61083 3.61664 Beta virt. eigenvalues -- 3.62240 3.63498 3.64693 3.66032 3.66657 Beta virt. eigenvalues -- 3.67867 3.69859 3.70155 3.71404 3.72209 Beta virt. eigenvalues -- 3.72688 3.74132 3.74528 3.76487 3.76931 Beta virt. eigenvalues -- 3.77635 3.78819 3.80108 3.81400 3.82137 Beta virt. eigenvalues -- 3.83073 3.85665 3.85895 3.87065 3.87519 Beta virt. eigenvalues -- 3.90649 3.90714 3.91303 3.93143 3.94404 Beta virt. eigenvalues -- 3.95512 3.96093 3.97048 3.98347 3.99577 Beta virt. eigenvalues -- 3.99820 4.00287 4.02228 4.03417 4.03810 Beta virt. eigenvalues -- 4.04241 4.05790 4.07136 4.08624 4.09056 Beta virt. eigenvalues -- 4.10867 4.11797 4.14099 4.16076 4.16449 Beta virt. eigenvalues -- 4.18047 4.18699 4.20509 4.20719 4.21873 Beta virt. eigenvalues -- 4.22187 4.25399 4.26080 4.27666 4.28205 Beta virt. eigenvalues -- 4.28822 4.30625 4.33245 4.33976 4.34245 Beta virt. eigenvalues -- 4.35674 4.38238 4.38785 4.39560 4.42080 Beta virt. eigenvalues -- 4.42156 4.43170 4.45093 4.46150 4.47815 Beta virt. eigenvalues -- 4.49562 4.50285 4.51275 4.51699 4.53255 Beta virt. eigenvalues -- 4.54008 4.54584 4.56626 4.57380 4.57864 Beta virt. eigenvalues -- 4.59776 4.61224 4.62738 4.63381 4.64468 Beta virt. eigenvalues -- 4.64946 4.65575 4.66260 4.66869 4.68859 Beta virt. eigenvalues -- 4.71030 4.72788 4.74282 4.75282 4.76197 Beta virt. eigenvalues -- 4.79414 4.79738 4.81907 4.83365 4.85309 Beta virt. eigenvalues -- 4.85630 4.87680 4.90145 4.91010 4.92110 Beta virt. eigenvalues -- 4.94115 4.96692 4.98026 4.98352 5.01089 Beta virt. eigenvalues -- 5.02666 5.02899 5.04925 5.05641 5.07136 Beta virt. eigenvalues -- 5.08747 5.09478 5.11365 5.13349 5.13663 Beta virt. eigenvalues -- 5.14317 5.15961 5.18001 5.18806 5.19464 Beta virt. eigenvalues -- 5.21681 5.23263 5.24187 5.24659 5.25903 Beta virt. eigenvalues -- 5.27522 5.29306 5.30377 5.31587 5.33230 Beta virt. eigenvalues -- 5.34825 5.36340 5.38168 5.39885 5.40068 Beta virt. eigenvalues -- 5.42559 5.45091 5.45876 5.48886 5.49043 Beta virt. eigenvalues -- 5.51555 5.54916 5.56642 5.57370 5.58278 Beta virt. eigenvalues -- 5.60018 5.63710 5.66340 5.69861 5.75644 Beta virt. eigenvalues -- 5.81775 5.83078 5.84425 5.88266 5.89298 Beta virt. eigenvalues -- 5.89811 5.93596 5.94594 5.95602 5.97266 Beta virt. eigenvalues -- 5.99554 6.02799 6.04596 6.06552 6.09691 Beta virt. eigenvalues -- 6.11200 6.20399 6.21939 6.27625 6.35170 Beta virt. eigenvalues -- 6.37782 6.41746 6.47971 6.48769 6.50860 Beta virt. eigenvalues -- 6.52598 6.55073 6.56312 6.58620 6.60223 Beta virt. eigenvalues -- 6.63667 6.64661 6.66440 6.67279 6.69664 Beta virt. eigenvalues -- 6.70417 6.73851 6.75983 6.78535 6.80228 Beta virt. eigenvalues -- 6.83451 6.86531 6.89851 6.90639 6.93811 Beta virt. eigenvalues -- 6.95064 6.97909 6.98658 7.00906 7.02397 Beta virt. eigenvalues -- 7.03588 7.06633 7.08558 7.09975 7.12228 Beta virt. eigenvalues -- 7.15661 7.21255 7.24032 7.29600 7.30444 Beta virt. eigenvalues -- 7.38243 7.43681 7.48507 7.50507 7.58838 Beta virt. eigenvalues -- 7.67464 7.71454 7.74350 7.79973 7.85398 Beta virt. eigenvalues -- 8.06834 8.23365 8.31957 8.43016 15.03944 Beta virt. eigenvalues -- 15.45144 15.62677 16.07393 17.01988 17.19930 Beta virt. eigenvalues -- 17.76833 18.02436 18.95726 19.94625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.896836 0.358438 0.425711 0.490467 -0.690655 -0.188185 2 H 0.358438 0.371897 -0.009744 -0.017917 0.011699 0.002549 3 H 0.425711 -0.009744 0.398305 -0.000827 -0.124868 -0.063571 4 H 0.490467 -0.017917 -0.000827 0.414940 -0.073796 -0.023881 5 C -0.690655 0.011699 -0.124868 -0.073796 6.941248 -0.742241 6 C -0.188185 0.002549 -0.063571 -0.023881 -0.742241 8.086719 7 H 0.008774 0.000393 -0.000076 0.000933 0.005796 0.019490 8 C -0.023488 -0.003897 0.007533 0.003034 -0.102656 -0.614164 9 H -0.000907 0.000909 0.000017 -0.000487 -0.036445 0.097866 10 H 0.014274 -0.001191 0.003310 0.000895 -0.039066 -0.114596 11 C -0.005137 -0.000146 -0.002133 0.000845 0.016182 -0.111056 12 H -0.002423 -0.000417 -0.000441 -0.000140 0.010399 -0.031327 13 H 0.000370 -0.000013 0.000142 0.000013 0.001732 -0.002535 14 H 0.000607 -0.000414 -0.000380 0.000243 0.000857 -0.024255 15 C -0.085677 0.002012 0.014867 -0.059897 -0.545815 -0.095022 16 H 0.028581 -0.001284 0.001825 0.001235 -0.066102 -0.142266 17 H -0.021609 0.000778 0.001492 -0.005963 0.017849 -0.045676 18 H -0.036507 0.003941 0.001615 -0.024335 -0.173760 0.065368 19 O 0.103764 -0.001744 0.018191 0.017457 -0.421056 0.144849 20 O 0.006087 0.000571 0.001047 -0.005482 -0.114468 -0.047653 21 O 0.055141 -0.005549 0.043573 -0.002218 0.075026 -0.730143 22 O -0.001718 0.000387 -0.008291 0.001893 0.014534 -0.176669 23 H -0.006270 0.000076 0.004713 -0.001161 0.013980 -0.008749 7 8 9 10 11 12 1 C 0.008774 -0.023488 -0.000907 0.014274 -0.005137 -0.002423 2 H 0.000393 -0.003897 0.000909 -0.001191 -0.000146 -0.000417 3 H -0.000076 0.007533 0.000017 0.003310 -0.002133 -0.000441 4 H 0.000933 0.003034 -0.000487 0.000895 0.000845 -0.000140 5 C 0.005796 -0.102656 -0.036445 -0.039066 0.016182 0.010399 6 C 0.019490 -0.614164 0.097866 -0.114596 -0.111056 -0.031327 7 H 0.507111 -0.009311 -0.014698 0.000497 0.004154 -0.000398 8 C -0.009311 6.267440 0.338695 0.486976 -0.085745 -0.004006 9 H -0.014698 0.338695 0.611320 -0.046908 -0.109748 0.005783 10 H 0.000497 0.486976 -0.046908 0.476255 -0.060156 -0.011684 11 C 0.004154 -0.085745 -0.109748 -0.060156 6.195171 0.355020 12 H -0.000398 -0.004006 0.005783 -0.011684 0.355020 0.361768 13 H 0.000383 -0.034344 -0.018480 -0.000051 0.460535 -0.002372 14 H 0.001477 -0.009986 -0.023929 -0.001168 0.391845 0.009148 15 C -0.005788 0.054293 -0.027472 0.002803 -0.011201 0.000294 16 H 0.003401 0.034600 -0.023242 0.002091 0.004057 -0.000094 17 H -0.001867 0.021882 0.003371 -0.011325 -0.001373 0.000216 18 H 0.000504 0.000663 0.000870 0.002475 -0.001482 -0.000030 19 O 0.005054 0.005100 0.005228 0.001861 -0.004667 -0.000247 20 O 0.189816 0.018791 -0.003959 0.003843 0.004263 -0.000284 21 O 0.019035 0.065874 -0.014700 0.008428 -0.001564 0.033469 22 O -0.043371 0.053922 -0.004953 0.001590 0.014591 -0.003952 23 H -0.000681 -0.009923 -0.001516 0.000333 -0.000836 -0.000626 13 14 15 16 17 18 1 C 0.000370 0.000607 -0.085677 0.028581 -0.021609 -0.036507 2 H -0.000013 -0.000414 0.002012 -0.001284 0.000778 0.003941 3 H 0.000142 -0.000380 0.014867 0.001825 0.001492 0.001615 4 H 0.000013 0.000243 -0.059897 0.001235 -0.005963 -0.024335 5 C 0.001732 0.000857 -0.545815 -0.066102 0.017849 -0.173760 6 C -0.002535 -0.024255 -0.095022 -0.142266 -0.045676 0.065368 7 H 0.000383 0.001477 -0.005788 0.003401 -0.001867 0.000504 8 C -0.034344 -0.009986 0.054293 0.034600 0.021882 0.000663 9 H -0.018480 -0.023929 -0.027472 -0.023242 0.003371 0.000870 10 H -0.000051 -0.001168 0.002803 0.002091 -0.011325 0.002475 11 C 0.460535 0.391845 -0.011201 0.004057 -0.001373 -0.001482 12 H -0.002372 0.009148 0.000294 -0.000094 0.000216 -0.000030 13 H 0.356412 0.006421 0.001001 0.000603 0.000290 0.000007 14 H 0.006421 0.347372 0.000277 0.000425 -0.000063 -0.000267 15 C 0.001001 0.000277 6.675404 0.426686 0.363843 0.521060 16 H 0.000603 0.000425 0.426686 0.480848 -0.006796 -0.055449 17 H 0.000290 -0.000063 0.363843 -0.006796 0.396502 -0.014535 18 H 0.000007 -0.000267 0.521060 -0.055449 -0.014535 0.552138 19 O -0.000295 0.000088 0.011334 0.013690 -0.007184 -0.019477 20 O 0.000265 0.000801 0.012552 0.002918 0.000071 0.006146 21 O -0.008359 0.010289 0.027613 0.007513 0.001128 -0.000050 22 O -0.000696 0.003258 -0.010654 0.001285 -0.002268 -0.000609 23 H 0.000025 -0.000561 0.000637 0.000098 0.000022 0.000171 19 20 21 22 23 1 C 0.103764 0.006087 0.055141 -0.001718 -0.006270 2 H -0.001744 0.000571 -0.005549 0.000387 0.000076 3 H 0.018191 0.001047 0.043573 -0.008291 0.004713 4 H 0.017457 -0.005482 -0.002218 0.001893 -0.001161 5 C -0.421056 -0.114468 0.075026 0.014534 0.013980 6 C 0.144849 -0.047653 -0.730143 -0.176669 -0.008749 7 H 0.005054 0.189816 0.019035 -0.043371 -0.000681 8 C 0.005100 0.018791 0.065874 0.053922 -0.009923 9 H 0.005228 -0.003959 -0.014700 -0.004953 -0.001516 10 H 0.001861 0.003843 0.008428 0.001590 0.000333 11 C -0.004667 0.004263 -0.001564 0.014591 -0.000836 12 H -0.000247 -0.000284 0.033469 -0.003952 -0.000626 13 H -0.000295 0.000265 -0.008359 -0.000696 0.000025 14 H 0.000088 0.000801 0.010289 0.003258 -0.000561 15 C 0.011334 0.012552 0.027613 -0.010654 0.000637 16 H 0.013690 0.002918 0.007513 0.001285 0.000098 17 H -0.007184 0.000071 0.001128 -0.002268 0.000022 18 H -0.019477 0.006146 -0.000050 -0.000609 0.000171 19 O 8.882508 -0.157693 -0.004566 -0.019562 -0.000966 20 O -0.157693 8.581508 0.005028 -0.018850 0.003275 21 O -0.004566 0.005028 9.371224 -0.267418 0.042110 22 O -0.019562 -0.018850 -0.267418 8.625956 0.204062 23 H -0.000966 0.003275 0.042110 0.204062 0.554023 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.045147 0.005518 -0.006585 0.003852 -0.014514 0.040777 2 H 0.005518 0.002592 0.002145 -0.001461 0.002988 -0.012049 3 H -0.006585 0.002145 0.004239 -0.001877 0.006342 -0.008847 4 H 0.003852 -0.001461 -0.001877 0.003554 -0.002505 0.009783 5 C -0.014514 0.002988 0.006342 -0.002505 -0.059082 -0.006622 6 C 0.040777 -0.012049 -0.008847 0.009783 -0.006622 1.027515 7 H 0.000541 0.000020 0.000226 -0.000013 0.002062 0.012184 8 C -0.004231 -0.000694 -0.000348 -0.000105 0.038269 -0.123428 9 H -0.000877 -0.000189 -0.000474 0.000071 -0.002818 -0.020502 10 H 0.000304 0.000104 0.000178 0.000148 0.003220 -0.022199 11 C 0.000715 0.000029 0.000182 -0.000025 -0.001422 0.007901 12 H 0.000170 0.000007 0.000137 -0.000004 -0.000199 0.000043 13 H 0.000036 0.000005 0.000007 0.000002 -0.000275 0.001223 14 H 0.000137 0.000003 0.000069 -0.000016 -0.000367 -0.001807 15 C -0.011840 0.001389 0.002055 -0.003369 -0.011329 -0.005712 16 H 0.000021 -0.000466 0.000125 -0.000474 -0.000011 -0.001580 17 H -0.002569 0.000454 0.000420 -0.000957 -0.006460 -0.005996 18 H 0.000899 0.000570 0.000390 0.001336 -0.000633 -0.006639 19 O -0.007461 0.000412 0.000217 -0.001501 -0.022287 0.005321 20 O 0.000586 -0.000007 -0.000010 -0.000025 0.000930 -0.007402 21 O -0.003092 0.001334 0.003185 0.000671 -0.004570 0.066074 22 O -0.000281 -0.000903 -0.006621 0.000812 -0.004835 -0.065674 23 H 0.000534 -0.000162 -0.000266 0.000161 0.001160 -0.004525 7 8 9 10 11 12 1 C 0.000541 -0.004231 -0.000877 0.000304 0.000715 0.000170 2 H 0.000020 -0.000694 -0.000189 0.000104 0.000029 0.000007 3 H 0.000226 -0.000348 -0.000474 0.000178 0.000182 0.000137 4 H -0.000013 -0.000105 0.000071 0.000148 -0.000025 -0.000004 5 C 0.002062 0.038269 -0.002818 0.003220 -0.001422 -0.000199 6 C 0.012184 -0.123428 -0.020502 -0.022199 0.007901 0.000043 7 H 0.000817 -0.002122 -0.001358 0.000103 -0.000091 0.000004 8 C -0.002122 -0.067414 0.009369 0.007882 0.007319 0.003292 9 H -0.001358 0.009369 0.071595 -0.017742 0.004312 -0.000358 10 H 0.000103 0.007882 -0.017742 0.028924 0.002304 0.000757 11 C -0.000091 0.007319 0.004312 0.002304 0.006302 -0.001105 12 H 0.000004 0.003292 -0.000358 0.000757 -0.001105 -0.002772 13 H 0.000004 -0.001299 -0.000607 -0.000952 -0.000230 0.002356 14 H 0.000083 0.006139 -0.003927 0.002533 -0.003429 -0.002334 15 C 0.000185 0.000576 -0.001923 -0.001411 -0.000633 0.000086 16 H -0.000598 0.002270 0.003051 0.001497 -0.000529 0.000010 17 H 0.000042 0.001668 -0.002393 0.000791 -0.000323 0.000039 18 H 0.000156 -0.000433 -0.000539 -0.000643 0.000186 0.000000 19 O -0.000904 0.002101 0.000556 -0.000093 -0.000268 -0.000102 20 O -0.000664 0.001565 0.001538 -0.000031 -0.000008 -0.000006 21 O 0.002742 0.000389 -0.000143 -0.002444 0.002206 -0.000014 22 O -0.005941 0.014325 0.005323 -0.001368 0.001577 -0.000876 23 H -0.000570 0.000814 0.000192 -0.000027 0.000110 -0.000014 13 14 15 16 17 18 1 C 0.000036 0.000137 -0.011840 0.000021 -0.002569 0.000899 2 H 0.000005 0.000003 0.001389 -0.000466 0.000454 0.000570 3 H 0.000007 0.000069 0.002055 0.000125 0.000420 0.000390 4 H 0.000002 -0.000016 -0.003369 -0.000474 -0.000957 0.001336 5 C -0.000275 -0.000367 -0.011329 -0.000011 -0.006460 -0.000633 6 C 0.001223 -0.001807 -0.005712 -0.001580 -0.005996 -0.006639 7 H 0.000004 0.000083 0.000185 -0.000598 0.000042 0.000156 8 C -0.001299 0.006139 0.000576 0.002270 0.001668 -0.000433 9 H -0.000607 -0.003927 -0.001923 0.003051 -0.002393 -0.000539 10 H -0.000952 0.002533 -0.001411 0.001497 0.000791 -0.000643 11 C -0.000230 -0.003429 -0.000633 -0.000529 -0.000323 0.000186 12 H 0.002356 -0.002334 0.000086 0.000010 0.000039 0.000000 13 H -0.001480 0.000689 -0.000007 -0.000080 0.000014 0.000015 14 H 0.000689 0.001792 0.000176 -0.000046 0.000051 0.000026 15 C -0.000007 0.000176 0.024921 0.002622 0.008548 -0.000056 16 H -0.000080 -0.000046 0.002622 -0.004399 -0.004760 0.005010 17 H 0.000014 0.000051 0.008548 -0.004760 0.005683 0.003768 18 H 0.000015 0.000026 -0.000056 0.005010 0.003768 -0.007154 19 O 0.000012 -0.000052 0.002179 -0.000897 0.000852 0.001219 20 O -0.000025 -0.000008 -0.000206 0.000296 -0.000322 0.000152 21 O 0.000697 0.000442 0.000394 0.001190 -0.000118 -0.000439 22 O -0.000374 -0.001379 -0.003859 -0.000008 -0.000496 -0.000388 23 H -0.000020 0.000056 -0.000252 0.000000 -0.000033 -0.000044 19 20 21 22 23 1 C -0.007461 0.000586 -0.003092 -0.000281 0.000534 2 H 0.000412 -0.000007 0.001334 -0.000903 -0.000162 3 H 0.000217 -0.000010 0.003185 -0.006621 -0.000266 4 H -0.001501 -0.000025 0.000671 0.000812 0.000161 5 C -0.022287 0.000930 -0.004570 -0.004835 0.001160 6 C 0.005321 -0.007402 0.066074 -0.065674 -0.004525 7 H -0.000904 -0.000664 0.002742 -0.005941 -0.000570 8 C 0.002101 0.001565 0.000389 0.014325 0.000814 9 H 0.000556 0.001538 -0.000143 0.005323 0.000192 10 H -0.000093 -0.000031 -0.002444 -0.001368 -0.000027 11 C -0.000268 -0.000008 0.002206 0.001577 0.000110 12 H -0.000102 -0.000006 -0.000014 -0.000876 -0.000014 13 H 0.000012 -0.000025 0.000697 -0.000374 -0.000020 14 H -0.000052 -0.000008 0.000442 -0.001379 0.000056 15 C 0.002179 -0.000206 0.000394 -0.003859 -0.000252 16 H -0.000897 0.000296 0.001190 -0.000008 0.000000 17 H 0.000852 -0.000322 -0.000118 -0.000496 -0.000033 18 H 0.001219 0.000152 -0.000439 -0.000388 -0.000044 19 O 0.041980 0.001424 0.002005 0.000829 0.000106 20 O 0.001424 0.001696 -0.001102 0.001345 -0.000160 21 O 0.002005 -0.001102 -0.008569 -0.143005 -0.005243 22 O 0.000829 0.001345 -0.143005 0.448966 0.020328 23 H 0.000106 -0.000160 -0.005243 0.020328 -0.023676 Mulliken charges and spin densities: 1 2 1 C -1.326476 0.047789 2 H 0.288668 0.001638 3 H 0.287989 -0.005110 4 H 0.284150 0.008060 5 C 2.021627 -0.082957 6 C 0.745146 0.877838 7 H 0.309369 0.006906 8 C -0.461283 -0.104097 9 H 0.263386 0.042158 10 H 0.280514 0.001835 11 C -1.051419 0.025079 12 H 0.282339 -0.000881 13 H 0.238947 -0.000289 14 H 0.287913 -0.001169 15 C -1.273152 0.002534 16 H 0.285375 0.002243 17 H 0.311214 -0.002098 18 H 0.171542 -0.003242 19 O -0.571668 0.025648 20 O -0.488596 -0.000445 21 O -0.730886 -0.087408 22 O -0.362466 0.257498 23 H 0.207764 -0.011532 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.465669 0.052378 5 C 2.021627 -0.082957 6 C 0.745146 0.877838 8 C 0.082617 -0.060103 11 C -0.242219 0.022740 15 C -0.505020 -0.000563 19 O -0.571668 0.025648 20 O -0.179227 0.006461 21 O -0.730886 -0.087408 22 O -0.154702 0.245966 Electronic spatial extent (au): = 1531.6616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6922 Y= -1.7124 Z= 0.9578 Tot= 2.0806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0101 YY= -57.3843 ZZ= -62.0414 XY= -0.6863 XZ= -5.0876 YZ= 1.2592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5315 YY= 4.0942 ZZ= -0.5628 XY= -0.6863 XZ= -5.0876 YZ= 1.2592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2176 YYY= 27.0294 ZZZ= 0.8184 XYY= -7.4753 XXY= -5.7147 XXZ= 2.3154 XZZ= 1.1610 YZZ= 6.5884 YYZ= 3.1520 XYZ= -4.1136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.8681 YYYY= -543.1079 ZZZZ= -382.6039 XXXY= 11.3088 XXXZ= -3.5244 YYYX= -22.6086 YYYZ= 6.8127 ZZZX= 0.4295 ZZZY= 1.5142 XXYY= -274.4901 XXZZ= -238.3173 YYZZ= -150.8779 XXYZ= 4.8667 YYXZ= -2.7750 ZZXY= 0.8518 N-N= 6.160320144071D+02 E-N=-2.490150319378D+03 KE= 5.338162096566D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02271 25.53411 9.11121 8.51726 2 H(1) 0.00039 1.74420 0.62237 0.58180 3 H(1) -0.00047 -2.09729 -0.74837 -0.69958 4 H(1) 0.00281 12.55649 4.48047 4.18839 5 C(13) -0.01928 -21.66920 -7.73211 -7.22807 6 C(13) 0.04799 53.94878 19.25027 17.99538 7 H(1) -0.00006 -0.28994 -0.10346 -0.09671 8 C(13) -0.01563 -17.57265 -6.27036 -5.86160 9 H(1) 0.02466 110.22160 39.32981 36.76597 10 H(1) 0.00788 35.21772 12.56656 11.74737 11 C(13) 0.00614 6.90644 2.46439 2.30374 12 H(1) -0.00012 -0.55828 -0.19921 -0.18622 13 H(1) -0.00044 -1.95625 -0.69804 -0.65253 14 H(1) -0.00019 -0.85629 -0.30554 -0.28563 15 C(13) 0.00124 1.39921 0.49927 0.46673 16 H(1) -0.00022 -0.97021 -0.34620 -0.32363 17 H(1) -0.00002 -0.09868 -0.03521 -0.03291 18 H(1) -0.00044 -1.97313 -0.70406 -0.65817 19 O(17) 0.01853 -11.23110 -4.00754 -3.74629 20 O(17) 0.00143 -0.86750 -0.30954 -0.28937 21 O(17) 0.26738 -162.08433 -57.83572 -54.06551 22 O(17) 0.10729 -65.03991 -23.20785 -21.69498 23 H(1) -0.00435 -19.43340 -6.93432 -6.48229 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006129 -0.019200 0.013071 2 Atom -0.000758 -0.000291 0.001049 3 Atom 0.000683 -0.004061 0.003378 4 Atom 0.005748 -0.003709 -0.002039 5 Atom 0.005776 -0.001833 -0.003943 6 Atom -0.451985 -0.141493 0.593478 7 Atom -0.002568 0.000835 0.001733 8 Atom -0.005795 -0.010572 0.016367 9 Atom -0.002584 -0.005951 0.008534 10 Atom -0.005218 0.010320 -0.005102 11 Atom 0.014062 -0.006591 -0.007471 12 Atom 0.008065 -0.004158 -0.003907 13 Atom 0.004382 -0.002192 -0.002190 14 Atom 0.007545 -0.003170 -0.004375 15 Atom 0.002379 0.001714 -0.004093 16 Atom -0.000191 -0.000697 0.000889 17 Atom -0.000986 0.004319 -0.003333 18 Atom 0.002490 -0.000581 -0.001909 19 Atom 0.091054 -0.029704 -0.061351 20 Atom 0.010289 -0.002763 -0.007527 21 Atom 0.190469 -0.005558 -0.184910 22 Atom -0.574635 0.780374 -0.205739 23 Atom 0.004716 0.003010 -0.007726 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000220 -0.029666 -0.000724 2 Atom 0.003690 -0.004936 -0.007676 3 Atom -0.000526 -0.007734 0.002641 4 Atom 0.002018 -0.001690 -0.000524 5 Atom -0.000492 -0.002370 0.004116 6 Atom -0.113651 0.194596 -0.624834 7 Atom -0.002645 0.009227 -0.004405 8 Atom -0.004672 -0.013669 -0.003021 9 Atom -0.004998 -0.005590 0.004080 10 Atom -0.007397 -0.002423 0.008196 11 Atom -0.000076 -0.002372 0.000789 12 Atom -0.003117 0.002596 -0.000678 13 Atom -0.002375 -0.001685 0.000477 14 Atom 0.001871 -0.001729 -0.000260 15 Atom 0.007008 0.003976 0.003320 16 Atom 0.003832 0.004483 0.004252 17 Atom 0.005320 0.001465 0.002410 18 Atom 0.003068 0.001647 0.000947 19 Atom -0.074879 0.020582 -0.018567 20 Atom -0.001829 0.005242 -0.004573 21 Atom -0.083853 -0.118753 0.397720 22 Atom -0.011099 0.005968 -0.675732 23 Atom -0.026883 -0.034423 0.012001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0204 -2.732 -0.975 -0.911 0.7181 0.2661 0.6431 1 C(13) Bbb -0.0191 -2.566 -0.916 -0.856 -0.2064 0.9639 -0.1685 Bcc 0.0395 5.297 1.890 1.767 -0.6647 -0.0117 0.7471 Baa -0.0074 -3.957 -1.412 -1.320 0.1436 0.6900 0.7095 2 H(1) Bbb -0.0038 -2.034 -0.726 -0.678 0.8783 -0.4192 0.2299 Bcc 0.0112 5.990 2.137 1.998 -0.4560 -0.5901 0.6662 Baa -0.0066 -3.515 -1.254 -1.172 0.6098 -0.5085 0.6079 3 H(1) Bbb -0.0037 -1.966 -0.701 -0.656 0.4877 0.8454 0.2179 Bcc 0.0103 5.481 1.956 1.828 -0.6248 0.1636 0.7635 Baa -0.0041 -2.208 -0.788 -0.737 -0.1831 0.9783 0.0970 4 H(1) Bbb -0.0024 -1.272 -0.454 -0.424 0.2164 -0.0561 0.9747 Bcc 0.0065 3.480 1.242 1.161 0.9590 0.1994 -0.2015 Baa -0.0073 -0.984 -0.351 -0.328 0.1225 -0.5877 0.7997 5 C(13) Bbb 0.0007 0.098 0.035 0.033 0.3241 0.7853 0.5275 Bcc 0.0066 0.886 0.316 0.296 0.9380 -0.1946 -0.2867 Baa -0.4992 -66.992 -23.905 -22.346 0.1639 0.8686 0.4675 6 C(13) Bbb -0.4870 -65.345 -23.317 -21.797 0.9742 -0.0682 -0.2149 Bcc 0.9862 132.337 47.221 44.143 0.1548 -0.4907 0.8575 Baa -0.0099 -5.303 -1.892 -1.769 0.7694 -0.0707 -0.6349 7 H(1) Bbb -0.0016 -0.831 -0.296 -0.277 0.3247 0.8992 0.2933 Bcc 0.0115 6.134 2.189 2.046 0.5501 -0.4318 0.7148 Baa -0.0170 -2.286 -0.816 -0.762 0.6808 0.6501 0.3374 8 C(13) Bbb -0.0059 -0.787 -0.281 -0.263 -0.5951 0.7595 -0.2627 Bcc 0.0229 3.073 1.096 1.025 -0.4271 -0.0220 0.9040 Baa -0.0095 -5.091 -1.817 -1.698 0.5814 0.8136 -0.0038 9 H(1) Bbb -0.0031 -1.658 -0.592 -0.553 0.7005 -0.4982 0.5110 Bcc 0.0126 6.749 2.408 2.251 -0.4138 0.2998 0.8596 Baa -0.0091 -4.833 -1.725 -1.612 -0.4963 -0.4920 0.7153 10 H(1) Bbb -0.0076 -4.032 -1.439 -1.345 0.8010 0.0583 0.5959 Bcc 0.0166 8.866 3.164 2.957 -0.3348 0.8687 0.3652 Baa -0.0081 -1.090 -0.389 -0.364 0.0933 -0.4524 0.8869 11 C(13) Bbb -0.0062 -0.832 -0.297 -0.277 0.0559 0.8918 0.4490 Bcc 0.0143 1.922 0.686 0.641 0.9941 -0.0077 -0.1085 Baa -0.0049 -2.621 -0.935 -0.874 0.2114 0.9713 0.1093 12 H(1) Bbb -0.0044 -2.371 -0.846 -0.791 -0.2177 -0.0622 0.9740 Bcc 0.0094 4.992 1.781 1.665 0.9528 -0.2297 0.1983 Baa -0.0030 -1.585 -0.566 -0.529 0.3360 0.9286 0.1575 13 H(1) Bbb -0.0026 -1.374 -0.490 -0.458 0.1578 -0.2204 0.9626 Bcc 0.0055 2.959 1.056 0.987 0.9285 -0.2985 -0.2206 Baa -0.0046 -2.465 -0.880 -0.822 0.1414 -0.0049 0.9899 14 H(1) Bbb -0.0035 -1.860 -0.664 -0.621 -0.1628 0.9863 0.0281 Bcc 0.0081 4.325 1.543 1.443 0.9765 0.1652 -0.1387 Baa -0.0060 -0.803 -0.286 -0.268 -0.4333 0.0057 0.9012 15 C(13) Bbb -0.0049 -0.653 -0.233 -0.218 -0.5813 0.7624 -0.2843 Bcc 0.0109 1.456 0.520 0.486 0.6887 0.6471 0.3270 Baa -0.0043 -2.290 -0.817 -0.764 -0.5581 0.8097 -0.1815 16 H(1) Bbb -0.0042 -2.217 -0.791 -0.739 -0.6088 -0.2509 0.7526 Bcc 0.0084 4.507 1.608 1.503 0.5638 0.5306 0.6329 Baa -0.0043 -2.284 -0.815 -0.762 0.8372 -0.5408 0.0814 17 H(1) Bbb -0.0040 -2.142 -0.764 -0.715 -0.1947 -0.1557 0.9684 Bcc 0.0083 4.426 1.579 1.476 0.5110 0.8266 0.2357 Baa -0.0025 -1.344 -0.479 -0.448 -0.5584 0.6095 0.5628 18 H(1) Bbb -0.0024 -1.278 -0.456 -0.426 0.1205 -0.6116 0.7819 Bcc 0.0049 2.622 0.936 0.875 0.8208 0.5044 0.2681 Baa -0.0731 5.288 1.887 1.764 0.2271 0.6874 0.6899 19 O(17) Bbb -0.0575 4.159 1.484 1.387 -0.3927 -0.5836 0.7108 Bcc 0.1306 -9.447 -3.371 -3.151 0.8912 -0.4323 0.1374 Baa -0.0109 0.792 0.282 0.264 -0.1774 0.4499 0.8753 20 O(17) Bbb -0.0014 0.101 0.036 0.034 0.3088 0.8699 -0.3846 Bcc 0.0123 -0.892 -0.318 -0.298 0.9344 -0.2021 0.2932 Baa -0.5054 36.568 13.048 12.198 0.0600 -0.6154 0.7860 21 O(17) Bbb 0.1010 -7.305 -2.607 -2.437 0.8332 0.4645 0.3001 Bcc 0.4044 -29.262 -10.442 -9.761 -0.5497 0.6369 0.5406 Baa -0.5747 41.587 14.839 13.872 0.9999 0.0014 -0.0135 22 O(17) Bbb -0.5492 39.738 14.179 13.255 0.0114 0.4531 0.8914 Bcc 1.1239 -81.325 -29.019 -27.127 -0.0074 0.8914 -0.4531 Baa -0.0386 -20.595 -7.349 -6.870 0.6934 0.2534 0.6746 23 H(1) Bbb -0.0120 -6.403 -2.285 -2.136 0.2190 0.8177 -0.5323 Bcc 0.0506 26.998 9.634 9.006 0.6865 -0.5168 -0.5115 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818560 -0.000335729 -0.001379130 2 1 -0.001170426 0.003097636 -0.001981089 3 1 -0.000615616 -0.002503383 -0.002633469 4 1 0.003797664 0.000377600 -0.000462086 5 6 -0.002863910 0.004546724 -0.000829168 6 6 0.001197846 0.004737976 0.000815499 7 1 -0.007853928 -0.007654203 -0.002236568 8 6 -0.000179209 0.000182426 -0.000550746 9 1 -0.000100375 -0.000402111 0.004195989 10 1 0.000365768 0.003866566 0.000231249 11 6 -0.001043472 -0.000227149 -0.000012933 12 1 -0.001053310 0.000878239 -0.003743917 13 1 -0.002872578 0.002179386 0.002255210 14 1 -0.001380072 -0.003593039 0.000285488 15 6 0.000465678 0.000864878 0.000748841 16 1 -0.000388161 -0.000037538 0.003511712 17 1 -0.001081598 0.003503445 -0.000855144 18 1 0.003750010 0.000806639 0.000325891 19 8 0.009103687 -0.003287725 -0.012599325 20 8 0.003292943 0.002084752 0.018473693 21 8 0.002342380 -0.029564515 0.009871370 22 8 -0.012606370 0.025786750 -0.006679971 23 1 0.008074490 -0.005307626 -0.006751397 ------------------------------------------------------------------- Cartesian Forces: Max 0.029564515 RMS 0.006533043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024856654 RMS 0.004215647 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00246 0.00323 0.00349 0.00419 Eigenvalues --- 0.00570 0.00718 0.00839 0.00959 0.02576 Eigenvalues --- 0.03835 0.04360 0.05309 0.05441 0.05454 Eigenvalues --- 0.05510 0.05586 0.05661 0.05771 0.06212 Eigenvalues --- 0.07705 0.09776 0.13093 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16666 Eigenvalues --- 0.17191 0.21908 0.24889 0.24943 0.25000 Eigenvalues --- 0.25000 0.28584 0.29101 0.29281 0.29772 Eigenvalues --- 0.32000 0.33079 0.33927 0.34170 0.34171 Eigenvalues --- 0.34192 0.34213 0.34227 0.34284 0.34374 Eigenvalues --- 0.34411 0.34496 0.37549 0.37619 0.50707 Eigenvalues --- 0.52078 0.587661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99231134D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05456153 RMS(Int)= 0.00605271 Iteration 2 RMS(Cart)= 0.00866391 RMS(Int)= 0.00021330 Iteration 3 RMS(Cart)= 0.00024205 RMS(Int)= 0.00000968 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000968 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06949 -0.00382 0.00000 -0.01102 -0.01102 2.05847 R2 2.06641 -0.00362 0.00000 -0.01040 -0.01040 2.05601 R3 2.06973 -0.00381 0.00000 -0.01101 -0.01101 2.05872 R4 2.90880 -0.00706 0.00000 -0.02435 -0.02435 2.88445 R5 2.88420 -0.00740 0.00000 -0.02453 -0.02453 2.85967 R6 2.89420 -0.00683 0.00000 -0.02300 -0.02300 2.87120 R7 2.75027 -0.01055 0.00000 -0.02781 -0.02781 2.72245 R8 2.84145 -0.00715 0.00000 -0.02208 -0.02208 2.81937 R9 2.51931 -0.00983 0.00000 -0.01661 -0.01661 2.50270 R10 1.85858 -0.01116 0.00000 -0.02185 -0.02185 1.83674 R11 2.08913 -0.00414 0.00000 -0.01237 -0.01237 2.07677 R12 2.07453 -0.00384 0.00000 -0.01119 -0.01119 2.06334 R13 2.89793 -0.00647 0.00000 -0.02192 -0.02192 2.87600 R14 2.07042 -0.00396 0.00000 -0.01147 -0.01147 2.05896 R15 2.07044 -0.00424 0.00000 -0.01228 -0.01228 2.05816 R16 2.06704 -0.00382 0.00000 -0.01098 -0.01098 2.05605 R17 2.06501 -0.00344 0.00000 -0.00987 -0.00987 2.05514 R18 2.07008 -0.00370 0.00000 -0.01069 -0.01069 2.05939 R19 2.06854 -0.00381 0.00000 -0.01099 -0.01099 2.05755 R20 2.74923 -0.01771 0.00000 -0.04657 -0.04657 2.70266 R21 2.82010 0.02486 0.00000 0.00000 0.00000 2.82010 R22 1.84525 -0.01173 0.00000 -0.02236 -0.02236 1.82289 A1 1.89410 0.00065 0.00000 0.00366 0.00365 1.89775 A2 1.89511 0.00055 0.00000 0.00376 0.00376 1.89887 A3 1.91765 -0.00057 0.00000 -0.00343 -0.00344 1.91421 A4 1.90268 0.00062 0.00000 0.00369 0.00368 1.90636 A5 1.93838 -0.00076 0.00000 -0.00486 -0.00486 1.93352 A6 1.91523 -0.00044 0.00000 -0.00251 -0.00251 1.91272 A7 1.92390 0.00011 0.00000 -0.00063 -0.00065 1.92325 A8 1.93824 0.00059 0.00000 0.00288 0.00285 1.94109 A9 1.78282 0.00010 0.00000 0.00672 0.00671 1.78953 A10 1.98636 -0.00114 0.00000 -0.01127 -0.01127 1.97509 A11 1.90910 0.00034 0.00000 0.00221 0.00220 1.91130 A12 1.91240 0.00014 0.00000 0.00212 0.00210 1.91451 A13 2.17205 -0.00239 0.00000 -0.00933 -0.00934 2.16271 A14 2.05214 0.00108 0.00000 0.00439 0.00439 2.05653 A15 2.05444 0.00131 0.00000 0.00529 0.00529 2.05973 A16 1.88904 -0.00013 0.00000 -0.00450 -0.00449 1.88455 A17 1.90676 0.00009 0.00000 -0.00193 -0.00192 1.90484 A18 1.99824 -0.00123 0.00000 -0.00697 -0.00697 1.99127 A19 1.82930 0.00002 0.00000 0.00497 0.00494 1.83423 A20 1.91065 0.00072 0.00000 0.00463 0.00460 1.91525 A21 1.92198 0.00063 0.00000 0.00471 0.00469 1.92667 A22 1.94179 -0.00042 0.00000 -0.00264 -0.00264 1.93915 A23 1.91818 -0.00013 0.00000 -0.00038 -0.00038 1.91780 A24 1.94444 -0.00067 0.00000 -0.00443 -0.00444 1.94000 A25 1.88850 0.00036 0.00000 0.00290 0.00290 1.89140 A26 1.87848 0.00049 0.00000 0.00222 0.00221 1.88070 A27 1.89061 0.00043 0.00000 0.00272 0.00272 1.89332 A28 1.94422 -0.00074 0.00000 -0.00488 -0.00489 1.93932 A29 1.94163 -0.00077 0.00000 -0.00548 -0.00550 1.93613 A30 1.89797 -0.00039 0.00000 -0.00126 -0.00126 1.89670 A31 1.90123 0.00059 0.00000 0.00160 0.00158 1.90281 A32 1.88829 0.00074 0.00000 0.00600 0.00600 1.89429 A33 1.88896 0.00065 0.00000 0.00461 0.00461 1.89357 A34 1.90463 -0.00395 0.00000 -0.01554 -0.01554 1.88909 A35 1.73304 -0.00072 0.00000 -0.00440 -0.00440 1.72864 A36 1.97598 -0.00329 0.00000 -0.01295 -0.01295 1.96303 A37 1.74792 -0.00145 0.00000 -0.00885 -0.00885 1.73907 D1 -1.18279 0.00053 0.00000 0.00922 0.00922 -1.17357 D2 1.03511 -0.00043 0.00000 -0.00385 -0.00386 1.03125 D3 3.07272 0.00004 0.00000 0.00349 0.00349 3.07622 D4 0.91299 0.00049 0.00000 0.00843 0.00844 0.92143 D5 3.13089 -0.00047 0.00000 -0.00464 -0.00465 3.12625 D6 -1.11468 0.00000 0.00000 0.00270 0.00271 -1.11198 D7 3.01791 0.00048 0.00000 0.00826 0.00826 3.02617 D8 -1.04738 -0.00049 0.00000 -0.00481 -0.00482 -1.05220 D9 0.99024 -0.00001 0.00000 0.00252 0.00253 0.99277 D10 2.20935 0.00008 0.00000 0.02314 0.02315 2.23251 D11 -1.03721 0.00017 0.00000 0.02749 0.02750 -1.00971 D12 0.01849 0.00008 0.00000 0.02845 0.02844 0.04694 D13 3.05512 0.00017 0.00000 0.03280 0.03279 3.08790 D14 -2.12681 0.00044 0.00000 0.03197 0.03197 -2.09483 D15 0.90982 0.00053 0.00000 0.03632 0.03632 0.94613 D16 3.07932 0.00046 0.00000 0.01215 0.01214 3.09146 D17 -1.07892 0.00015 0.00000 0.00695 0.00695 -1.07197 D18 0.99982 0.00024 0.00000 0.00851 0.00851 1.00834 D19 -1.02063 0.00019 0.00000 0.00484 0.00483 -1.01581 D20 1.10431 -0.00011 0.00000 -0.00036 -0.00036 1.10395 D21 -3.10013 -0.00002 0.00000 0.00120 0.00120 -3.09893 D22 1.12286 -0.00006 0.00000 0.00134 0.00133 1.12418 D23 -3.03539 -0.00036 0.00000 -0.00386 -0.00386 -3.03924 D24 -0.95664 -0.00028 0.00000 -0.00230 -0.00230 -0.95894 D25 3.09010 -0.00007 0.00000 0.00472 0.00472 3.09482 D26 1.05174 -0.00039 0.00000 0.00113 0.00112 1.05286 D27 -1.13693 0.00071 0.00000 0.01240 0.01241 -1.12452 D28 1.22892 -0.00006 0.00000 -0.00546 -0.00548 1.22344 D29 -0.75353 -0.00007 0.00000 -0.00796 -0.00796 -0.76149 D30 -2.91809 -0.00007 0.00000 -0.00758 -0.00757 -2.92566 D31 -1.80758 -0.00014 0.00000 -0.00977 -0.00978 -1.81736 D32 2.49316 -0.00014 0.00000 -0.01227 -0.01226 2.48090 D33 0.32860 -0.00014 0.00000 -0.01188 -0.01188 0.31673 D34 -1.31378 -0.00084 0.00000 -0.03232 -0.03233 -1.34612 D35 1.73006 -0.00099 0.00000 -0.02917 -0.02915 1.70091 D36 1.05186 -0.00001 0.00000 -0.00088 -0.00088 1.05099 D37 -3.14000 0.00009 0.00000 0.00080 0.00080 -3.13919 D38 -1.04434 0.00010 0.00000 0.00109 0.00109 -1.04325 D39 -3.10692 -0.00050 0.00000 -0.00810 -0.00811 -3.11503 D40 -1.01560 -0.00040 0.00000 -0.00641 -0.00643 -1.02202 D41 1.08006 -0.00039 0.00000 -0.00612 -0.00614 1.07392 D42 -1.10455 0.00028 0.00000 0.00313 0.00314 -1.10141 D43 0.98677 0.00038 0.00000 0.00481 0.00482 0.99160 D44 3.08243 0.00040 0.00000 0.00510 0.00511 3.08754 D45 -1.58945 0.00126 0.00000 0.13043 0.13043 -1.45902 D46 1.90364 -0.00153 0.00000 -0.24347 -0.24347 1.66017 Item Value Threshold Converged? Maximum Force 0.017707 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.257881 0.001800 NO RMS Displacement 0.058895 0.001200 NO Predicted change in Energy=-2.185335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475806 -0.697578 1.656512 2 1 0 -1.047000 -1.603134 2.083898 3 1 0 -1.204112 0.147989 2.284948 4 1 0 -2.560503 -0.797383 1.638653 5 6 0 -0.956134 -0.504471 0.234366 6 6 0 0.526577 -0.202689 0.256474 7 1 0 -0.438234 1.504802 -1.292593 8 6 0 1.539316 -0.945237 -0.549058 9 1 0 1.392902 -0.680326 -1.605533 10 1 0 1.327664 -2.014888 -0.492178 11 6 0 2.979943 -0.667517 -0.144471 12 1 0 3.156940 -0.947753 0.893443 13 1 0 3.658713 -1.240031 -0.775110 14 1 0 3.220435 0.388459 -0.248682 15 6 0 -1.311663 -1.690149 -0.646689 16 1 0 -0.984905 -1.528765 -1.671341 17 1 0 -0.857358 -2.605908 -0.269039 18 1 0 -2.393329 -1.814605 -0.643880 19 8 0 -1.677965 0.661734 -0.206573 20 8 0 -1.231318 0.992887 -1.524249 21 8 0 0.932636 0.852103 0.946754 22 8 0 0.676548 2.135862 0.230206 23 1 0 -0.168589 2.377016 0.627830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089296 0.000000 3 H 1.087995 1.769615 0.000000 4 H 1.089425 1.771488 1.775168 0.000000 5 C 1.526384 2.153158 2.166123 2.152166 0.000000 6 C 2.492902 2.788704 2.689418 3.434260 1.513273 7 H 3.824167 4.629315 3.902091 4.289089 2.576238 8 C 3.743907 3.748909 4.093060 4.649350 2.652414 9 H 4.344044 4.518472 4.750413 5.115452 2.989000 10 H 3.769831 3.527711 4.335939 4.597892 2.832836 11 C 4.806052 4.696517 4.906469 5.821764 3.957626 12 H 4.701829 4.418124 4.706986 5.767764 4.189065 13 H 5.707042 5.518107 5.910806 6.685869 4.780890 14 H 5.183042 5.255318 5.104285 6.195765 4.298184 15 C 2.513340 2.744763 3.461910 2.753075 1.519372 16 H 3.465034 3.756489 4.302532 3.738113 2.163729 17 H 2.780638 2.564729 3.771875 3.132213 2.163148 18 H 2.716874 3.049279 3.720760 2.504525 2.133846 19 O 2.315098 3.282377 2.587691 2.512519 1.440660 20 O 3.610358 4.448823 3.901868 3.869851 2.326055 21 O 2.950570 3.352647 2.617677 3.924481 2.432128 22 O 3.833452 4.515183 3.422059 4.589787 3.104356 23 H 3.495731 4.328202 2.964273 4.101198 3.012974 6 7 8 9 10 6 C 0.000000 7 H 2.499199 0.000000 8 C 1.491945 3.235157 0.000000 9 H 2.108488 2.868061 1.098978 0.000000 10 H 2.118085 4.018368 1.091872 1.739215 0.000000 11 C 2.528997 4.209642 1.521915 2.157213 2.160170 12 H 2.807073 4.870221 2.167377 3.070542 2.530805 13 H 3.456953 4.958515 2.151708 2.477251 2.472700 14 H 2.803838 3.965076 2.166825 2.514602 3.068867 15 C 2.531278 3.374579 2.948306 3.042005 2.663716 16 H 2.785593 3.105613 2.823423 2.525499 2.640969 17 H 2.822570 4.256908 2.929212 3.249269 2.274515 18 H 3.454673 3.906622 4.028709 4.067789 3.729467 19 O 2.412808 1.851253 3.612554 3.631588 4.034809 20 O 2.773188 0.971959 3.519054 3.113323 4.081700 21 O 1.324371 2.705545 2.415771 3.012366 3.232060 22 O 2.343502 1.989948 3.293143 3.437152 4.263158 23 H 2.697414 2.126380 3.916552 4.095547 4.773051 11 12 13 14 15 11 C 0.000000 12 H 1.089553 0.000000 13 H 1.089132 1.766712 0.000000 14 H 1.088017 1.758961 1.766690 0.000000 15 C 4.440257 4.784514 4.992369 5.001893 0.000000 16 H 4.335101 4.906177 4.738121 4.835762 1.087533 17 H 4.300902 4.496157 4.745169 5.059154 1.089783 18 H 5.516999 5.824112 6.080673 6.043511 1.088806 19 O 4.844261 5.213136 5.693863 4.906197 2.420585 20 O 4.732383 5.372907 5.427665 4.670173 2.824049 21 O 2.773352 2.861792 3.843610 2.622605 3.746864 22 O 3.647594 4.012593 4.615259 3.123157 4.400033 23 H 4.447345 4.709967 5.449726 4.025931 4.412806 16 17 18 19 20 16 H 0.000000 17 H 1.772838 0.000000 18 H 1.766647 1.768014 0.000000 19 O 2.724732 3.369686 2.614429 0.000000 20 O 2.537930 3.829716 3.163437 1.430184 0.000000 21 O 4.024913 4.079225 4.550110 2.860357 3.287609 22 O 4.450371 5.008642 5.078815 2.812038 2.832747 23 H 4.605181 5.109630 4.912882 2.432414 2.770677 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.907818 0.964633 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498224 -0.634455 1.656271 2 1 0 -1.082164 -1.532463 2.111290 3 1 0 -1.219658 0.225357 2.261960 4 1 0 -2.583919 -0.722125 1.635628 5 6 0 -0.969436 -0.487744 0.231944 6 6 0 0.516595 -0.202692 0.253186 7 1 0 -0.420569 1.471336 -1.348484 8 6 0 1.524427 -0.979461 -0.525790 9 1 0 1.386254 -0.742890 -1.590072 10 1 0 1.299946 -2.044543 -0.439802 11 6 0 2.966241 -0.707141 -0.121764 12 1 0 3.134904 -0.959910 0.924556 13 1 0 3.641283 -1.305126 -0.732453 14 1 0 3.219629 0.342597 -0.254528 15 6 0 -1.334604 -1.693687 -0.617081 16 1 0 -1.001013 -1.565188 -1.644180 17 1 0 -0.892927 -2.603598 -0.211358 18 1 0 -2.417659 -1.805447 -0.616353 19 8 0 -1.675367 0.673810 -0.245502 20 8 0 -1.218483 0.962310 -1.569682 21 8 0 0.931674 0.866438 0.915476 22 8 0 0.694164 2.132278 0.161621 23 1 0 -0.149996 2.394392 0.547894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6017328 1.0998285 0.9377834 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.1604520998 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.1447443271 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.37D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.011188 0.002741 0.007536 Ang= 1.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7655 S= 0.5077 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.166617009 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319868 -0.000644708 0.000383234 2 1 -0.000136778 0.000202801 0.000246674 3 1 -0.000093449 -0.000066819 0.000181240 4 1 -0.000007341 -0.000072138 0.000170385 5 6 -0.002636242 0.000053627 0.002248462 6 6 0.002995596 0.000794662 0.001502549 7 1 -0.000566214 0.002246070 -0.004709159 8 6 0.000376382 -0.000170597 -0.000398605 9 1 -0.000075877 -0.000389529 -0.000227069 10 1 0.000325330 0.000190028 -0.000258632 11 6 0.000135204 -0.000204961 -0.000460955 12 1 0.000064878 0.000098792 -0.000044519 13 1 0.000245394 0.000147969 0.000178842 14 1 0.000179028 -0.000041658 0.000061849 15 6 -0.000442900 -0.000970332 -0.000407386 16 1 -0.000258248 -0.000472440 0.000147494 17 1 -0.000356897 0.000100213 -0.000071811 18 1 0.000028569 -0.000214543 -0.000155395 19 8 0.002084672 -0.000253557 -0.004410149 20 8 0.000336325 0.001317538 0.005241599 21 8 0.003323115 -0.023868314 0.013610530 22 8 -0.005475366 0.020777202 -0.014204070 23 1 -0.000365051 0.001440696 0.001374891 ------------------------------------------------------------------- Cartesian Forces: Max 0.023868314 RMS 0.004727335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026273357 RMS 0.002987566 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-2.19D-03 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2329D-01 Trust test= 5.84D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00296 0.00323 0.00348 0.00405 Eigenvalues --- 0.00714 0.00750 0.00851 0.00956 0.02697 Eigenvalues --- 0.03880 0.04415 0.05311 0.05490 0.05503 Eigenvalues --- 0.05555 0.05600 0.05693 0.05792 0.06196 Eigenvalues --- 0.07625 0.09721 0.13045 0.14966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16304 0.16671 Eigenvalues --- 0.17243 0.21846 0.22672 0.24912 0.24960 Eigenvalues --- 0.25352 0.28725 0.29132 0.29534 0.30658 Eigenvalues --- 0.32469 0.33177 0.33755 0.34040 0.34171 Eigenvalues --- 0.34185 0.34215 0.34221 0.34280 0.34360 Eigenvalues --- 0.34403 0.34480 0.36691 0.39052 0.49560 Eigenvalues --- 0.51954 0.579621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22648268D-03 EMin= 2.46403141D-03 Quartic linear search produced a step of -0.26952. Iteration 1 RMS(Cart)= 0.07633618 RMS(Int)= 0.01271049 Iteration 2 RMS(Cart)= 0.02073620 RMS(Int)= 0.00096303 Iteration 3 RMS(Cart)= 0.00093208 RMS(Int)= 0.00002203 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00002201 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002201 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 -0.00012 0.00297 -0.01100 -0.00803 2.05044 R2 2.05601 0.00003 0.00280 -0.01007 -0.00726 2.04875 R3 2.05872 0.00001 0.00297 -0.01069 -0.00773 2.05099 R4 2.88445 0.00096 0.00656 -0.02120 -0.01463 2.86981 R5 2.85967 0.00147 0.00661 -0.02019 -0.01358 2.84609 R6 2.87120 0.00174 0.00620 -0.01794 -0.01174 2.85946 R7 2.72245 0.00294 0.00750 -0.02121 -0.01371 2.70874 R8 2.81937 0.00165 0.00595 -0.01763 -0.01168 2.80768 R9 2.50270 -0.00168 0.00448 -0.01832 -0.01384 2.48886 R10 1.83674 -0.00040 0.00589 -0.02187 -0.01598 1.82076 R11 2.07677 0.00013 0.00333 -0.01174 -0.00840 2.06837 R12 2.06334 -0.00026 0.00302 -0.01148 -0.00846 2.05488 R13 2.87600 0.00052 0.00591 -0.02000 -0.01409 2.86192 R14 2.05896 -0.00006 0.00309 -0.01129 -0.00820 2.05076 R15 2.05816 -0.00003 0.00331 -0.01202 -0.00871 2.04945 R16 2.05605 -0.00001 0.00296 -0.01071 -0.00775 2.04831 R17 2.05514 -0.00028 0.00266 -0.01023 -0.00757 2.04757 R18 2.05939 -0.00026 0.00288 -0.01097 -0.00809 2.05130 R19 2.05755 -0.00001 0.00296 -0.01071 -0.00775 2.04980 R20 2.70266 0.00026 0.01255 -0.04482 -0.03227 2.67039 R21 2.82010 0.02627 0.00000 0.00000 0.00000 2.82010 R22 1.82289 0.00125 0.00603 -0.01997 -0.01394 1.80895 A1 1.89775 -0.00030 -0.00098 0.00212 0.00114 1.89888 A2 1.89887 -0.00024 -0.00101 0.00266 0.00164 1.90051 A3 1.91421 0.00037 0.00093 -0.00162 -0.00069 1.91352 A4 1.90636 -0.00019 -0.00099 0.00265 0.00166 1.90802 A5 1.93352 0.00019 0.00131 -0.00389 -0.00258 1.93094 A6 1.91272 0.00015 0.00068 -0.00175 -0.00107 1.91164 A7 1.92325 -0.00066 0.00017 -0.00491 -0.00474 1.91851 A8 1.94109 -0.00079 -0.00077 -0.00103 -0.00181 1.93927 A9 1.78953 0.00083 -0.00181 0.00975 0.00795 1.79748 A10 1.97509 0.00131 0.00304 -0.00505 -0.00203 1.97306 A11 1.91130 -0.00054 -0.00059 0.00018 -0.00040 1.91090 A12 1.91451 -0.00022 -0.00057 0.00256 0.00200 1.91650 A13 2.16271 0.00181 0.00252 -0.00436 -0.00193 2.16078 A14 2.05653 -0.00319 -0.00118 -0.00606 -0.00732 2.04921 A15 2.05973 0.00135 -0.00142 0.00843 0.00691 2.06664 A16 1.88455 0.00002 0.00121 -0.00369 -0.00248 1.88207 A17 1.90484 0.00013 0.00052 -0.00018 0.00034 1.90518 A18 1.99127 0.00022 0.00188 -0.00543 -0.00355 1.98772 A19 1.83423 -0.00014 -0.00133 0.00223 0.00090 1.83513 A20 1.91525 -0.00010 -0.00124 0.00373 0.00249 1.91774 A21 1.92667 -0.00016 -0.00126 0.00381 0.00255 1.92922 A22 1.93915 0.00000 0.00071 -0.00269 -0.00198 1.93717 A23 1.91780 0.00044 0.00010 0.00192 0.00202 1.91982 A24 1.94000 0.00017 0.00120 -0.00363 -0.00244 1.93757 A25 1.89140 -0.00021 -0.00078 0.00205 0.00127 1.89268 A26 1.88070 -0.00016 -0.00060 0.00096 0.00036 1.88105 A27 1.89332 -0.00028 -0.00073 0.00160 0.00087 1.89419 A28 1.93932 0.00065 0.00132 -0.00127 0.00005 1.93938 A29 1.93613 0.00003 0.00148 -0.00538 -0.00389 1.93223 A30 1.89670 0.00022 0.00034 -0.00054 -0.00021 1.89650 A31 1.90281 -0.00028 -0.00043 0.00083 0.00041 1.90322 A32 1.89429 -0.00038 -0.00162 0.00439 0.00278 1.89707 A33 1.89357 -0.00027 -0.00124 0.00226 0.00102 1.89458 A34 1.88909 0.00942 0.00419 0.01306 0.01725 1.90634 A35 1.72864 0.00882 0.00119 0.03676 0.03795 1.76659 A36 1.96303 -0.00212 0.00349 -0.01895 -0.01546 1.94757 A37 1.73907 0.00080 0.00238 -0.00489 -0.00251 1.73656 D1 -1.17357 -0.00032 -0.00249 0.01279 0.01030 -1.16327 D2 1.03125 0.00030 0.00104 0.00174 0.00279 1.03404 D3 3.07622 0.00015 -0.00094 0.00962 0.00868 3.08490 D4 0.92143 -0.00033 -0.00227 0.01192 0.00964 0.93106 D5 3.12625 0.00029 0.00125 0.00087 0.00213 3.12837 D6 -1.11198 0.00014 -0.00073 0.00875 0.00802 -1.10395 D7 3.02617 -0.00034 -0.00223 0.01160 0.00936 3.03553 D8 -1.05220 0.00028 0.00130 0.00055 0.00185 -1.05035 D9 0.99277 0.00013 -0.00068 0.00843 0.00775 1.00051 D10 2.23251 0.00032 -0.00624 0.09091 0.08462 2.31712 D11 -1.00971 0.00003 -0.00741 0.06765 0.06029 -0.94942 D12 0.04694 0.00090 -0.00767 0.09992 0.09220 0.13914 D13 3.08790 0.00061 -0.00884 0.07667 0.06788 -3.12740 D14 -2.09483 0.00066 -0.00862 0.10000 0.09134 -2.00350 D15 0.94613 0.00037 -0.00979 0.07675 0.06701 1.01315 D16 3.09146 0.00035 -0.00327 0.01996 0.01669 3.10814 D17 -1.07197 0.00046 -0.00187 0.01646 0.01458 -1.05739 D18 1.00834 0.00028 -0.00229 0.01566 0.01336 1.02170 D19 -1.01581 -0.00016 -0.00130 0.00872 0.00742 -1.00838 D20 1.10395 -0.00004 0.00010 0.00522 0.00532 1.10927 D21 -3.09893 -0.00022 -0.00032 0.00443 0.00410 -3.09482 D22 1.12418 -0.00010 -0.00036 0.00731 0.00695 1.13113 D23 -3.03924 0.00002 0.00104 0.00381 0.00485 -3.03440 D24 -0.95894 -0.00016 0.00062 0.00301 0.00363 -0.95531 D25 3.09482 0.00054 -0.00127 0.03819 0.03691 3.13173 D26 1.05286 0.00110 -0.00030 0.03876 0.03845 1.09131 D27 -1.12452 -0.00003 -0.00334 0.04327 0.03993 -1.08459 D28 1.22344 -0.00049 0.00148 -0.03460 -0.03317 1.19027 D29 -0.76149 -0.00040 0.00214 -0.03520 -0.03310 -0.79458 D30 -2.92566 -0.00045 0.00204 -0.03614 -0.03415 -2.95981 D31 -1.81736 0.00004 0.00264 -0.01053 -0.00785 -1.82522 D32 2.48090 0.00013 0.00330 -0.01113 -0.00778 2.47312 D33 0.31673 0.00008 0.00320 -0.01207 -0.00883 0.30790 D34 -1.34612 0.00167 0.00871 0.02336 0.03209 -1.31403 D35 1.70091 0.00144 0.00786 0.00081 0.00865 1.70956 D36 1.05099 -0.00002 0.00024 -0.00254 -0.00231 1.04868 D37 -3.13919 0.00002 -0.00022 -0.00045 -0.00066 -3.13986 D38 -1.04325 0.00006 -0.00029 0.00048 0.00018 -1.04306 D39 -3.11503 0.00009 0.00218 -0.00832 -0.00613 -3.12116 D40 -1.02202 0.00013 0.00173 -0.00622 -0.00449 -1.02651 D41 1.07392 0.00018 0.00165 -0.00529 -0.00364 1.07028 D42 -1.10141 -0.00023 -0.00085 -0.00127 -0.00211 -1.10352 D43 0.99160 -0.00019 -0.00130 0.00083 -0.00047 0.99113 D44 3.08754 -0.00014 -0.00138 0.00176 0.00038 3.08792 D45 -1.45902 -0.00376 -0.03515 -0.23335 -0.26851 -1.72753 D46 1.66017 0.00276 0.06562 0.22951 0.29513 1.95530 Item Value Threshold Converged? Maximum Force 0.009419 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.521080 0.001800 NO RMS Displacement 0.089385 0.001200 NO Predicted change in Energy=-1.600156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491369 -0.657339 1.633609 2 1 0 -1.075024 -1.545366 2.097707 3 1 0 -1.228263 0.206453 2.233629 4 1 0 -2.571812 -0.753606 1.597110 5 6 0 -0.946415 -0.515348 0.223243 6 6 0 0.532138 -0.232588 0.270421 7 1 0 -0.567707 1.600010 -1.450581 8 6 0 1.536246 -0.940923 -0.564754 9 1 0 1.375217 -0.644592 -1.606031 10 1 0 1.332772 -2.008789 -0.538557 11 6 0 2.970786 -0.663503 -0.166352 12 1 0 3.155966 -0.969998 0.858080 13 1 0 3.647879 -1.208260 -0.815177 14 1 0 3.197575 0.393751 -0.241591 15 6 0 -1.291798 -1.724210 -0.618789 16 1 0 -0.932060 -1.608316 -1.634263 17 1 0 -0.862431 -2.624983 -0.191511 18 1 0 -2.370685 -1.833860 -0.642543 19 8 0 -1.637992 0.637165 -0.274830 20 8 0 -1.213025 0.899619 -1.596720 21 8 0 0.930513 0.793119 0.994184 22 8 0 0.643054 2.089861 0.313828 23 1 0 -0.028806 2.432122 0.903574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085045 0.000000 3 H 1.084152 1.763754 0.000000 4 H 1.085337 1.765745 1.769744 0.000000 5 C 1.518640 2.142684 2.154550 2.141539 0.000000 6 C 2.476546 2.765019 2.673192 3.415563 1.506087 7 H 3.932049 4.768764 3.993963 4.341010 2.723940 8 C 3.752289 3.777934 4.097552 4.645953 2.639254 9 H 4.325823 4.531308 4.716500 5.084391 2.958534 10 H 3.810577 3.600296 4.376210 4.624103 2.829382 11 C 4.811520 4.719346 4.914137 5.817070 3.939314 12 H 4.721962 4.446235 4.743168 5.779311 4.176033 13 H 5.719435 5.559168 5.922279 6.686583 4.760880 14 H 5.158233 5.242861 5.074430 6.163041 4.267925 15 C 2.500268 2.730994 3.444964 2.736917 1.513160 16 H 3.449083 3.735239 4.282722 3.723048 2.155253 17 H 2.756492 2.539939 3.745954 3.102128 2.151659 18 H 2.708923 3.044822 3.706800 2.494683 2.125231 19 O 2.310710 3.272508 2.577936 2.512056 1.433402 20 O 3.596751 4.432357 3.892593 3.844477 2.320663 21 O 2.894513 3.272378 2.557482 3.875843 2.414393 22 O 3.720846 4.398738 3.276383 4.479674 3.053151 23 H 3.495256 4.282632 2.856807 4.134820 3.161081 6 7 8 9 10 6 C 0.000000 7 H 2.744070 0.000000 8 C 1.485762 3.415794 0.000000 9 H 2.098000 2.972769 1.094532 0.000000 10 H 2.109586 4.179359 1.087394 1.732725 0.000000 11 C 2.514649 4.392455 1.514461 2.149157 2.152074 12 H 2.788116 5.079429 2.156107 3.057581 2.520658 13 H 3.440683 5.105025 2.143169 2.471471 2.465175 14 H 2.785500 4.134497 2.155412 2.502168 3.055794 15 C 2.518406 3.502374 2.935011 3.041905 2.641172 16 H 2.768452 3.234168 2.771606 2.500617 2.547630 17 H 2.807448 4.418449 2.954492 3.306038 2.306307 18 H 3.438598 3.961707 4.008429 4.046535 3.709044 19 O 2.400674 1.858755 3.556713 3.534746 3.986987 20 O 2.795300 0.963504 3.465695 3.013913 4.007447 21 O 1.317046 2.978693 2.409170 3.004313 3.218974 22 O 2.325501 2.195230 3.279535 3.420403 4.242782 23 H 2.795750 2.554383 3.997850 4.211362 4.863674 11 12 13 14 15 11 C 0.000000 12 H 1.085215 0.000000 13 H 1.084523 1.760266 0.000000 14 H 1.083919 1.752375 1.760174 0.000000 15 C 4.415814 4.746849 4.970430 4.978203 0.000000 16 H 4.275470 4.830237 4.669774 4.796008 1.083527 17 H 4.305995 4.470809 4.768539 5.059537 1.085502 18 H 5.488881 5.791546 6.053453 6.010702 1.084706 19 O 4.790025 5.181553 5.624767 4.841804 2.411276 20 O 4.689731 5.348794 5.355591 4.641731 2.801255 21 O 2.762481 2.842489 3.829280 2.612701 3.725223 22 O 3.637295 3.996708 4.602306 3.116224 4.377278 23 H 4.441304 4.660393 5.452018 3.984456 4.603024 16 17 18 19 20 16 H 0.000000 17 H 1.766351 0.000000 18 H 1.761823 1.761856 0.000000 19 O 2.718195 3.354110 2.603463 0.000000 20 O 2.523903 3.810558 3.118098 1.413107 0.000000 21 O 4.018060 4.037814 4.525241 2.869135 3.364355 22 O 4.466828 4.975099 5.039132 2.767673 2.917516 23 H 4.856091 5.241036 5.106220 2.683279 3.162659 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.901272 0.957256 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500063 -0.452382 1.685650 2 1 0 -1.094307 -1.297063 2.232641 3 1 0 -1.220675 0.461799 2.197118 4 1 0 -2.582011 -0.535136 1.663378 5 6 0 -0.961202 -0.457388 0.265836 6 6 0 0.521643 -0.194134 0.278776 7 1 0 -0.560721 1.478071 -1.608587 8 6 0 1.510264 -0.996100 -0.487362 9 1 0 1.347657 -0.800577 -1.551942 10 1 0 1.291077 -2.053031 -0.355909 11 6 0 2.951048 -0.703136 -0.124175 12 1 0 3.137554 -0.910792 0.924532 13 1 0 3.616205 -1.319076 -0.719467 14 1 0 3.193106 0.338081 -0.303496 15 6 0 -1.329387 -1.737346 -0.452357 16 1 0 -0.973830 -1.726857 -1.475832 17 1 0 -0.911014 -2.598512 0.059182 18 1 0 -2.409906 -1.832195 -0.460642 19 8 0 -1.638415 0.651389 -0.339672 20 8 0 -1.217223 0.776750 -1.682711 21 8 0 0.939406 0.891188 0.896967 22 8 0 0.667354 2.119447 0.094206 23 1 0 0.004075 2.528028 0.650498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6047802 1.0982797 0.9560364 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.8239539846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.8082275618 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.31D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 0.035539 -0.001070 0.000386 Ang= 4.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165756084 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187668 0.000466912 0.000451306 2 1 0.000870406 -0.001946065 0.001551779 3 1 0.000149136 0.001643145 0.002048492 4 1 -0.002794847 -0.000260397 0.000535202 5 6 0.001080125 -0.000431674 -0.000131502 6 6 0.000296739 -0.000118545 0.001474312 7 1 0.003651947 0.002114269 0.002854305 8 6 0.000541868 0.000116707 -0.000223416 9 1 -0.000541050 0.000364358 -0.002960669 10 1 -0.000131527 -0.002811455 -0.000249034 11 6 0.000802055 -0.000116005 -0.000437598 12 1 0.000948107 -0.000686898 0.002712676 13 1 0.002375335 -0.001366018 -0.001573776 14 1 0.001078099 0.002681102 -0.000036916 15 6 -0.000752279 -0.001351868 -0.000656082 16 1 0.000219981 -0.000437208 -0.002509234 17 1 0.000911658 -0.002567035 0.000751277 18 1 -0.002771014 -0.000748344 -0.000509186 19 8 -0.006260540 0.001231894 0.002624649 20 8 -0.001379776 -0.000006125 -0.005535533 21 8 0.007261790 -0.022037009 0.013642820 22 8 0.000980681 0.024087490 -0.016073724 23 1 -0.005349225 0.002178767 0.002249852 ------------------------------------------------------------------- Cartesian Forces: Max 0.024087490 RMS 0.005117958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029966199 RMS 0.003655238 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.61D-04 DEPred=-1.60D-03 R=-5.38D-01 Trust test=-5.38D-01 RLast= 4.61D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65543. Iteration 1 RMS(Cart)= 0.05754771 RMS(Int)= 0.00407197 Iteration 2 RMS(Cart)= 0.00410737 RMS(Int)= 0.00001634 Iteration 3 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05044 0.00259 0.00527 0.00000 0.00527 2.05570 R2 2.04875 0.00248 0.00476 0.00000 0.00476 2.05351 R3 2.05099 0.00279 0.00506 0.00000 0.00506 2.05605 R4 2.86981 0.00533 0.00959 0.00000 0.00959 2.87941 R5 2.84609 0.00850 0.00890 0.00000 0.00890 2.85499 R6 2.85946 0.00625 0.00769 0.00000 0.00769 2.86715 R7 2.70874 0.00463 0.00899 0.00000 0.00899 2.71773 R8 2.80768 0.00585 0.00766 0.00000 0.00766 2.81534 R9 2.48886 0.00407 0.00907 0.00000 0.00907 2.49793 R10 1.82076 0.00442 0.01047 0.00000 0.01047 1.83123 R11 2.06837 0.00299 0.00551 0.00000 0.00551 2.07387 R12 2.05488 0.00278 0.00555 0.00000 0.00555 2.06042 R13 2.86192 0.00520 0.00923 0.00000 0.00923 2.87115 R14 2.05076 0.00292 0.00537 0.00000 0.00537 2.05613 R15 2.04945 0.00311 0.00571 0.00000 0.00571 2.05516 R16 2.04831 0.00284 0.00508 0.00000 0.00508 2.05339 R17 2.04757 0.00238 0.00496 0.00000 0.00496 2.05253 R18 2.05130 0.00279 0.00530 0.00000 0.00530 2.05660 R19 2.04980 0.00284 0.00508 0.00000 0.00508 2.05488 R20 2.67039 0.00358 0.02115 0.00000 0.02115 2.69154 R21 2.82010 0.02997 0.00000 0.00000 0.00000 2.82010 R22 1.80895 0.00592 0.00914 0.00000 0.00914 1.81809 A1 1.89888 -0.00072 -0.00074 0.00000 -0.00074 1.89814 A2 1.90051 -0.00050 -0.00108 0.00000 -0.00108 1.89943 A3 1.91352 0.00034 0.00045 0.00000 0.00045 1.91398 A4 1.90802 -0.00080 -0.00109 0.00000 -0.00109 1.90693 A5 1.93094 0.00102 0.00169 0.00000 0.00169 1.93263 A6 1.91164 0.00062 0.00070 0.00000 0.00070 1.91235 A7 1.91851 0.00159 0.00311 0.00000 0.00311 1.92162 A8 1.93927 -0.00093 0.00119 0.00000 0.00119 1.94047 A9 1.79748 -0.00136 -0.00521 0.00000 -0.00521 1.79227 A10 1.97306 -0.00038 0.00133 0.00000 0.00133 1.97439 A11 1.91090 -0.00032 0.00026 0.00000 0.00026 1.91116 A12 1.91650 0.00133 -0.00131 0.00000 -0.00131 1.91519 A13 2.16078 0.00058 0.00127 0.00000 0.00129 2.16207 A14 2.04921 0.00195 0.00480 0.00000 0.00481 2.05403 A15 2.06664 -0.00258 -0.00453 0.00000 -0.00451 2.06213 A16 1.88207 -0.00039 0.00163 0.00000 0.00163 1.88369 A17 1.90518 -0.00012 -0.00022 0.00000 -0.00022 1.90496 A18 1.98772 0.00135 0.00233 0.00000 0.00233 1.99005 A19 1.83513 -0.00001 -0.00059 0.00000 -0.00059 1.83454 A20 1.91774 -0.00032 -0.00163 0.00000 -0.00163 1.91611 A21 1.92922 -0.00060 -0.00167 0.00000 -0.00167 1.92755 A22 1.93717 0.00043 0.00130 0.00000 0.00130 1.93847 A23 1.91982 0.00058 -0.00133 0.00000 -0.00133 1.91850 A24 1.93757 0.00052 0.00160 0.00000 0.00160 1.93916 A25 1.89268 -0.00053 -0.00083 0.00000 -0.00084 1.89184 A26 1.88105 -0.00051 -0.00023 0.00000 -0.00023 1.88082 A27 1.89419 -0.00054 -0.00057 0.00000 -0.00057 1.89362 A28 1.93938 0.00106 -0.00003 0.00000 -0.00003 1.93934 A29 1.93223 0.00036 0.00255 0.00000 0.00255 1.93479 A30 1.89650 0.00059 0.00013 0.00000 0.00013 1.89663 A31 1.90322 -0.00065 -0.00027 0.00000 -0.00027 1.90295 A32 1.89707 -0.00088 -0.00182 0.00000 -0.00182 1.89525 A33 1.89458 -0.00053 -0.00067 0.00000 -0.00067 1.89392 A34 1.90634 0.00107 -0.01130 0.00000 -0.01130 1.89504 A35 1.76659 -0.00378 -0.02487 0.00000 -0.02487 1.74172 A36 1.94757 0.00049 0.01013 0.00000 0.01013 1.95771 A37 1.73656 0.00169 0.00164 0.00000 0.00164 1.73821 D1 -1.16327 -0.00009 -0.00675 0.00000 -0.00675 -1.17002 D2 1.03404 -0.00008 -0.00183 0.00000 -0.00183 1.03221 D3 3.08490 0.00029 -0.00569 0.00000 -0.00569 3.07921 D4 0.93106 -0.00012 -0.00632 0.00000 -0.00631 0.92475 D5 3.12837 -0.00011 -0.00139 0.00000 -0.00139 3.12698 D6 -1.10395 0.00026 -0.00526 0.00000 -0.00526 -1.10921 D7 3.03553 -0.00007 -0.00614 0.00000 -0.00613 3.02940 D8 -1.05035 -0.00006 -0.00121 0.00000 -0.00122 -1.05156 D9 1.00051 0.00031 -0.00508 0.00000 -0.00508 0.99543 D10 2.31712 -0.00065 -0.05546 0.00000 -0.05545 2.26167 D11 -0.94942 -0.00123 -0.03952 0.00000 -0.03953 -0.98895 D12 0.13914 -0.00038 -0.06043 0.00000 -0.06042 0.07872 D13 -3.12740 -0.00095 -0.04449 0.00000 -0.04450 3.11128 D14 -2.00350 -0.00160 -0.05987 0.00000 -0.05985 -2.06335 D15 1.01315 -0.00217 -0.04392 0.00000 -0.04394 0.96921 D16 3.10814 -0.00094 -0.01094 0.00000 -0.01094 3.09721 D17 -1.05739 -0.00080 -0.00956 0.00000 -0.00956 -1.06694 D18 1.02170 -0.00086 -0.00876 0.00000 -0.00876 1.01294 D19 -1.00838 0.00016 -0.00487 0.00000 -0.00487 -1.01325 D20 1.10927 0.00030 -0.00349 0.00000 -0.00349 1.10579 D21 -3.09482 0.00023 -0.00269 0.00000 -0.00269 -3.09751 D22 1.13113 0.00046 -0.00456 0.00000 -0.00456 1.12658 D23 -3.03440 0.00060 -0.00318 0.00000 -0.00318 -3.03757 D24 -0.95531 0.00053 -0.00238 0.00000 -0.00238 -0.95769 D25 3.13173 -0.00183 -0.02419 0.00000 -0.02419 3.10754 D26 1.09131 -0.00282 -0.02520 0.00000 -0.02520 1.06611 D27 -1.08459 -0.00303 -0.02617 0.00000 -0.02617 -1.11076 D28 1.19027 -0.00045 0.02174 0.00000 0.02175 1.21202 D29 -0.79458 -0.00018 0.02169 0.00000 0.02170 -0.77288 D30 -2.95981 -0.00026 0.02238 0.00000 0.02239 -2.93742 D31 -1.82522 -0.00018 0.00515 0.00000 0.00514 -1.82008 D32 2.47312 0.00010 0.00510 0.00000 0.00509 2.47821 D33 0.30790 0.00001 0.00579 0.00000 0.00578 0.31367 D34 -1.31403 -0.00273 -0.02103 0.00000 -0.02103 -1.33506 D35 1.70956 -0.00306 -0.00567 0.00000 -0.00567 1.70389 D36 1.04868 0.00006 0.00151 0.00000 0.00151 1.05019 D37 -3.13986 0.00004 0.00044 0.00000 0.00044 -3.13942 D38 -1.04306 0.00007 -0.00012 0.00000 -0.00012 -1.04318 D39 -3.12116 0.00025 0.00402 0.00000 0.00402 -3.11714 D40 -1.02651 0.00023 0.00294 0.00000 0.00294 -1.02357 D41 1.07028 0.00026 0.00239 0.00000 0.00239 1.07267 D42 -1.10352 -0.00031 0.00138 0.00000 0.00138 -1.10214 D43 0.99113 -0.00032 0.00031 0.00000 0.00031 0.99143 D44 3.08792 -0.00030 -0.00025 0.00000 -0.00025 3.08767 D45 -1.72753 0.00261 0.17599 0.00000 0.17599 -1.55154 D46 1.95530 -0.00283 -0.19344 0.00000 -0.19344 1.76186 Item Value Threshold Converged? Maximum Force 0.008497 0.000450 NO RMS Force 0.002203 0.000300 NO Maximum Displacement 0.333197 0.001800 NO RMS Displacement 0.058483 0.001200 NO Predicted change in Energy=-1.949976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481353 -0.683342 1.648563 2 1 0 -1.056733 -1.582780 2.089116 3 1 0 -1.212887 0.168896 2.267005 4 1 0 -2.564613 -0.781984 1.624154 5 6 0 -0.952715 -0.508390 0.230239 6 6 0 0.528626 -0.213110 0.260992 7 1 0 -0.478537 1.542561 -1.344667 8 6 0 1.538296 -0.944432 -0.554656 9 1 0 1.386824 -0.669017 -1.606127 10 1 0 1.329350 -2.013531 -0.507911 11 6 0 2.976897 -0.666865 -0.152416 12 1 0 3.156732 -0.955808 0.881045 13 1 0 3.655015 -1.230217 -0.789237 14 1 0 3.212779 0.389593 -0.247105 15 6 0 -1.304374 -1.702591 -0.637062 16 1 0 -0.966027 -1.557257 -1.658887 17 1 0 -0.858487 -2.613256 -0.241728 18 1 0 -2.385181 -1.821921 -0.643440 19 8 0 -1.664309 0.653119 -0.231100 20 8 0 -1.224975 0.959971 -1.550743 21 8 0 0.932131 0.832032 0.962519 22 8 0 0.665327 2.120193 0.257880 23 1 0 -0.127026 2.398554 0.727254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087831 0.000000 3 H 1.086671 1.767597 0.000000 4 H 1.088016 1.769510 1.773300 0.000000 5 C 1.523716 2.149548 2.162134 2.148504 0.000000 6 C 2.487265 2.780539 2.683820 3.427821 1.510797 7 H 3.862604 4.678988 3.933243 4.309191 2.628987 8 C 3.747082 3.759148 4.095154 4.648384 2.647892 9 H 4.338163 4.523357 4.739383 5.105031 2.978504 10 H 3.784155 3.552954 4.350416 4.607099 2.831631 11 C 4.808304 4.704629 4.909826 5.820463 3.951379 12 H 4.709049 4.427845 4.720107 5.772020 4.184649 13 H 5.711762 5.532611 5.915625 6.686490 4.774049 14 H 5.174903 5.251372 5.094701 6.184858 4.287840 15 C 2.508838 2.740022 3.456073 2.747511 1.517231 16 H 3.459554 3.749187 4.295716 3.732945 2.160809 17 H 2.772315 2.556172 3.762939 3.121849 2.159188 18 H 2.714138 3.047757 3.715954 2.501129 2.130877 19 O 2.313598 3.278993 2.584335 2.512377 1.438159 20 O 3.605797 4.443249 3.898865 3.861219 2.324243 21 O 2.931197 3.325074 2.596639 3.907688 2.426027 22 O 3.795002 4.475592 3.372215 4.552126 3.086789 23 H 3.490143 4.309298 2.919128 4.106347 3.062533 6 7 8 9 10 6 C 0.000000 7 H 2.583582 0.000000 8 C 1.489815 3.298010 0.000000 9 H 2.104873 2.904998 1.097446 0.000000 10 H 2.115156 4.076077 1.090329 1.736980 0.000000 11 C 2.524051 4.271189 1.519346 2.154440 2.157383 12 H 2.800537 4.940731 2.163493 3.066080 2.527312 13 H 3.451348 5.008299 2.148767 2.475267 2.470111 14 H 2.797515 4.019924 2.162892 2.510319 3.064365 15 C 2.526844 3.422532 2.943191 3.041367 2.655158 16 H 2.779685 3.153610 2.804731 2.515485 2.608004 17 H 2.817358 4.316440 2.937255 3.268497 2.284108 18 H 3.449136 3.930236 4.021386 4.060047 3.721938 19 O 2.408624 1.853967 3.593541 3.598355 4.018661 20 O 2.780939 0.969046 3.500659 3.078663 4.056327 21 O 1.321847 2.796058 2.413521 3.009624 3.227565 22 O 2.337306 2.051887 3.288497 3.431438 4.256176 23 H 2.732777 2.269171 3.948689 4.140821 4.807614 11 12 13 14 15 11 C 0.000000 12 H 1.088058 0.000000 13 H 1.087544 1.764492 0.000000 14 H 1.086605 1.756693 1.764445 0.000000 15 C 4.431354 4.771142 4.984159 4.993393 0.000000 16 H 4.313804 4.879563 4.713521 4.821387 1.086152 17 H 4.301928 4.486617 4.752291 5.058887 1.088308 18 H 5.507009 5.812659 6.070860 6.032001 1.087393 19 O 4.825904 5.202687 5.670422 4.884229 2.417380 20 O 4.717801 5.364994 5.402881 4.660307 2.816089 21 O 2.769629 2.855146 3.838701 2.619217 3.739643 22 O 3.644090 4.007145 4.610850 3.120816 4.392530 23 H 4.450275 4.696643 5.456332 4.017411 4.479609 16 17 18 19 20 16 H 0.000000 17 H 1.770604 0.000000 18 H 1.764987 1.765893 0.000000 19 O 2.722486 3.364322 2.610651 0.000000 20 O 2.532822 3.823060 3.147729 1.424300 0.000000 21 O 4.022869 4.065284 4.541710 2.863256 3.314508 22 O 4.456338 4.997714 5.065396 2.796178 2.861901 23 H 4.695320 5.156762 4.979003 2.515597 2.909344 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.905558 0.962091 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499317 -0.575109 1.667211 2 1 0 -1.086625 -1.456452 2.153314 3 1 0 -1.221077 0.303763 2.242555 4 1 0 -2.583692 -0.661371 1.645570 5 6 0 -0.966511 -0.478334 0.242969 6 6 0 0.518368 -0.200331 0.261872 7 1 0 -0.464436 1.484716 -1.432121 8 6 0 1.519958 -0.984271 -0.513888 9 1 0 1.373445 -0.760249 -1.578189 10 1 0 1.297569 -2.046982 -0.413859 11 6 0 2.961349 -0.704733 -0.123166 12 1 0 3.136078 -0.943523 0.923887 13 1 0 3.633263 -1.307807 -0.729454 14 1 0 3.210581 0.342607 -0.270387 15 6 0 -1.331867 -1.710196 -0.563889 16 1 0 -0.990271 -1.620683 -1.591035 17 1 0 -0.897985 -2.605291 -0.122339 18 1 0 -2.414073 -1.816242 -0.566476 19 8 0 -1.662841 0.667251 -0.277664 20 8 0 -1.217820 0.901825 -1.610166 21 8 0 0.933934 0.873686 0.910771 22 8 0 0.684292 2.127978 0.141689 23 1 0 -0.105179 2.439440 0.594841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6027503 1.0992397 0.9440749 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.7029425953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.6871919354 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.35D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.011393 -0.000224 -0.000026 Ang= 1.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.024153 0.000846 -0.000416 Ang= -2.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167064093 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7653, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178503 -0.000290275 0.000395071 2 1 0.000212530 -0.000533279 0.000685064 3 1 0.000007153 0.000508529 0.000860013 4 1 -0.000959608 -0.000138297 0.000308444 5 6 -0.001349645 -0.000087703 0.001393966 6 6 0.002004030 0.000535218 0.001498337 7 1 0.001070938 0.001729213 -0.001595028 8 6 0.000429750 -0.000030695 -0.000328524 9 1 -0.000232185 -0.000149633 -0.001164746 10 1 0.000160234 -0.000828218 -0.000236888 11 6 0.000351967 -0.000180521 -0.000457045 12 1 0.000363558 -0.000151714 0.000904713 13 1 0.000973258 -0.000384267 -0.000405936 14 1 0.000500226 0.000886667 0.000013146 15 6 -0.000547745 -0.001097820 -0.000464362 16 1 -0.000111711 -0.000428591 -0.000753265 17 1 0.000088691 -0.000819127 0.000179047 18 1 -0.000930167 -0.000403325 -0.000262978 19 8 -0.000609447 0.000044416 -0.002231555 20 8 -0.000419336 0.001578722 0.001795362 21 8 0.004631918 -0.023396021 0.013478365 22 8 -0.003255931 0.022360604 -0.014527553 23 1 -0.002199975 0.001276117 0.000916353 ------------------------------------------------------------------- Cartesian Forces: Max 0.023396021 RMS 0.004695392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027807492 RMS 0.002972336 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00316 0.00323 0.00349 0.00488 Eigenvalues --- 0.00691 0.00771 0.00844 0.01833 0.03765 Eigenvalues --- 0.03886 0.04514 0.05313 0.05498 0.05511 Eigenvalues --- 0.05562 0.05598 0.05696 0.05794 0.06205 Eigenvalues --- 0.07616 0.09714 0.13032 0.15462 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.16119 0.17145 Eigenvalues --- 0.18152 0.21694 0.21957 0.24900 0.24986 Eigenvalues --- 0.26094 0.28713 0.29136 0.29518 0.30736 Eigenvalues --- 0.32402 0.33204 0.33947 0.34170 0.34181 Eigenvalues --- 0.34200 0.34220 0.34262 0.34341 0.34398 Eigenvalues --- 0.34470 0.35098 0.36956 0.39065 0.50173 Eigenvalues --- 0.52129 0.577551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12558082D-03 EMin= 2.46117396D-03 Quartic linear search produced a step of -0.00833. Iteration 1 RMS(Cart)= 0.07717490 RMS(Int)= 0.00427856 Iteration 2 RMS(Cart)= 0.00447388 RMS(Int)= 0.00009582 Iteration 3 RMS(Cart)= 0.00001814 RMS(Int)= 0.00009523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009523 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05570 0.00080 0.00002 -0.00221 -0.00219 2.05352 R2 2.05351 0.00089 0.00002 -0.00165 -0.00163 2.05188 R3 2.05605 0.00096 0.00002 -0.00169 -0.00167 2.05438 R4 2.87941 0.00247 0.00004 -0.00083 -0.00079 2.87862 R5 2.85499 0.00363 0.00004 0.00279 0.00282 2.85782 R6 2.86715 0.00325 0.00003 0.00253 0.00257 2.86972 R7 2.71773 0.00334 0.00004 -0.00083 -0.00079 2.71693 R8 2.81534 0.00306 0.00003 0.00132 0.00135 2.81669 R9 2.49793 -0.00013 0.00004 -0.00715 -0.00711 2.49081 R10 1.83123 0.00152 0.00005 -0.00593 -0.00588 1.82535 R11 2.07387 0.00111 0.00002 -0.00163 -0.00161 2.07226 R12 2.06042 0.00077 0.00002 -0.00243 -0.00240 2.05802 R13 2.87115 0.00212 0.00004 -0.00147 -0.00143 2.86972 R14 2.05613 0.00096 0.00002 -0.00192 -0.00189 2.05424 R15 2.05516 0.00104 0.00002 -0.00198 -0.00196 2.05320 R16 2.05339 0.00097 0.00002 -0.00168 -0.00166 2.05172 R17 2.05253 0.00061 0.00002 -0.00237 -0.00235 2.05018 R18 2.05660 0.00079 0.00002 -0.00220 -0.00218 2.05442 R19 2.05488 0.00097 0.00002 -0.00167 -0.00165 2.05322 R20 2.69154 0.00073 0.00009 -0.01579 -0.01570 2.67584 R21 2.82010 0.02781 0.00000 0.00000 0.00000 2.82010 R22 1.81809 0.00263 0.00004 -0.00344 -0.00340 1.81469 A1 1.89814 -0.00046 0.00000 -0.00178 -0.00178 1.89635 A2 1.89943 -0.00033 0.00000 -0.00063 -0.00063 1.89880 A3 1.91398 0.00037 0.00000 0.00123 0.00124 1.91521 A4 1.90693 -0.00040 0.00000 -0.00104 -0.00104 1.90589 A5 1.93263 0.00049 0.00001 0.00107 0.00108 1.93371 A6 1.91235 0.00031 0.00000 0.00108 0.00109 1.91344 A7 1.92162 0.00040 0.00001 -0.00060 -0.00058 1.92103 A8 1.94047 -0.00097 0.00001 -0.00453 -0.00452 1.93595 A9 1.79227 -0.00004 -0.00002 0.00059 0.00057 1.79284 A10 1.97439 0.00066 0.00001 0.00307 0.00308 1.97747 A11 1.91116 -0.00082 0.00000 -0.00473 -0.00474 1.90642 A12 1.91519 0.00070 -0.00001 0.00594 0.00593 1.92113 A13 2.16207 0.00164 0.00001 0.00215 0.00163 2.16370 A14 2.05403 -0.00197 0.00002 -0.00995 -0.01042 2.04360 A15 2.06213 0.00028 -0.00002 0.00222 0.00166 2.06379 A16 1.88369 -0.00014 0.00001 -0.00130 -0.00130 1.88240 A17 1.90496 0.00002 0.00000 0.00169 0.00168 1.90664 A18 1.99005 0.00065 0.00001 0.00131 0.00132 1.99137 A19 1.83454 -0.00009 0.00000 -0.00242 -0.00243 1.83212 A20 1.91611 -0.00019 -0.00001 0.00036 0.00036 1.91647 A21 1.92755 -0.00032 -0.00001 0.00003 0.00002 1.92757 A22 1.93847 0.00015 0.00001 -0.00033 -0.00032 1.93815 A23 1.91850 0.00048 -0.00001 0.00346 0.00345 1.92195 A24 1.93916 0.00029 0.00001 0.00008 0.00009 1.93925 A25 1.89184 -0.00032 0.00000 -0.00077 -0.00077 1.89107 A26 1.88082 -0.00028 0.00000 -0.00147 -0.00147 1.87935 A27 1.89362 -0.00037 0.00000 -0.00111 -0.00112 1.89251 A28 1.93934 0.00078 0.00000 0.00402 0.00402 1.94336 A29 1.93479 0.00014 0.00001 -0.00138 -0.00137 1.93342 A30 1.89663 0.00034 0.00000 0.00123 0.00122 1.89786 A31 1.90295 -0.00040 0.00000 -0.00108 -0.00108 1.90187 A32 1.89525 -0.00054 -0.00001 -0.00108 -0.00109 1.89416 A33 1.89392 -0.00036 0.00000 -0.00183 -0.00184 1.89208 A34 1.89504 0.00613 -0.00005 0.02486 0.02481 1.91984 A35 1.74172 0.00357 -0.00011 0.03144 0.03133 1.77304 A36 1.95771 -0.00234 0.00004 -0.01481 -0.01477 1.94294 A37 1.73821 0.00115 0.00001 0.00415 0.00416 1.74237 D1 -1.17002 -0.00037 -0.00003 0.00817 0.00814 -1.16188 D2 1.03221 0.00007 -0.00001 0.00838 0.00838 1.04059 D3 3.07921 0.00043 -0.00002 0.01357 0.01354 3.09275 D4 0.92475 -0.00039 -0.00003 0.00743 0.00740 0.93215 D5 3.12698 0.00005 -0.00001 0.00764 0.00764 3.13461 D6 -1.10921 0.00040 -0.00002 0.01283 0.01280 -1.09641 D7 3.02940 -0.00038 -0.00003 0.00753 0.00750 3.03689 D8 -1.05156 0.00006 -0.00001 0.00774 0.00773 -1.04383 D9 0.99543 0.00041 -0.00002 0.01292 0.01290 1.00834 D10 2.26167 -0.00017 -0.00024 -0.00702 -0.00736 2.25431 D11 -0.98895 -0.00075 -0.00017 -0.06804 -0.06813 -1.05708 D12 0.07872 0.00031 -0.00026 -0.00287 -0.00323 0.07549 D13 3.11128 -0.00028 -0.00019 -0.06390 -0.06400 3.04728 D14 -2.06335 -0.00045 -0.00026 -0.00919 -0.00954 -2.07289 D15 0.96921 -0.00103 -0.00019 -0.07021 -0.07031 0.89891 D16 3.09721 -0.00017 -0.00005 0.00811 0.00806 3.10527 D17 -1.06694 -0.00004 -0.00004 0.00854 0.00849 -1.05845 D18 1.01294 -0.00019 -0.00004 0.00622 0.00618 1.01912 D19 -1.01325 0.00011 -0.00002 0.00611 0.00608 -1.00717 D20 1.10579 0.00023 -0.00002 0.00653 0.00651 1.11230 D21 -3.09751 0.00009 -0.00001 0.00422 0.00420 -3.09331 D22 1.12658 0.00002 -0.00002 0.00651 0.00650 1.13308 D23 -3.03757 0.00014 -0.00001 0.00693 0.00693 -3.03065 D24 -0.95769 0.00000 -0.00001 0.00462 0.00462 -0.95307 D25 3.10754 -0.00083 -0.00011 -0.07785 -0.07796 3.02958 D26 1.06611 -0.00091 -0.00011 -0.07542 -0.07554 0.99057 D27 -1.11076 -0.00165 -0.00011 -0.08010 -0.08021 -1.19097 D28 1.21202 -0.00063 0.00010 -0.05856 -0.05857 1.15345 D29 -0.77288 -0.00046 0.00009 -0.05589 -0.05589 -0.82878 D30 -2.93742 -0.00053 0.00010 -0.05818 -0.05818 -2.99560 D31 -1.82008 0.00009 0.00002 0.00344 0.00356 -1.81652 D32 2.47821 0.00026 0.00002 0.00611 0.00623 2.48444 D33 0.31367 0.00019 0.00003 0.00382 0.00394 0.31761 D34 -1.33506 -0.00004 -0.00009 0.02065 0.02045 -1.31461 D35 1.70389 -0.00049 -0.00002 -0.03675 -0.03667 1.66722 D36 1.05019 0.00001 0.00001 -0.00229 -0.00229 1.04791 D37 -3.13942 0.00003 0.00000 -0.00121 -0.00120 -3.14063 D38 -1.04318 0.00007 0.00000 -0.00028 -0.00028 -1.04346 D39 -3.11714 0.00015 0.00002 -0.00281 -0.00279 -3.11993 D40 -1.02357 0.00017 0.00001 -0.00172 -0.00171 -1.02528 D41 1.07267 0.00020 0.00001 -0.00079 -0.00078 1.07189 D42 -1.10214 -0.00026 0.00001 -0.00552 -0.00551 -1.10765 D43 0.99143 -0.00024 0.00000 -0.00443 -0.00443 0.98701 D44 3.08767 -0.00020 0.00000 -0.00350 -0.00350 3.08417 D45 -1.55154 -0.00134 0.00077 -0.19986 -0.19909 -1.75062 D46 1.76186 -0.00003 -0.00085 -0.04554 -0.04639 1.71547 Item Value Threshold Converged? Maximum Force 0.006129 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.443771 0.001800 NO RMS Displacement 0.076661 0.001200 NO Predicted change in Energy=-6.128549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490332 -0.706917 1.649409 2 1 0 -1.073997 -1.610519 2.086477 3 1 0 -1.224496 0.137386 2.278268 4 1 0 -2.572880 -0.800791 1.615770 5 6 0 -0.948588 -0.521547 0.237819 6 6 0 0.537098 -0.243031 0.284613 7 1 0 -0.538389 1.777395 -1.225701 8 6 0 1.548711 -0.981183 -0.523748 9 1 0 1.371885 -0.745622 -1.580045 10 1 0 1.364212 -2.051178 -0.439379 11 6 0 2.987581 -0.660697 -0.158972 12 1 0 3.191182 -0.907386 0.879961 13 1 0 3.667868 -1.230855 -0.785573 14 1 0 3.199462 0.395468 -0.294702 15 6 0 -1.310382 -1.705475 -0.641688 16 1 0 -0.959167 -1.564064 -1.658387 17 1 0 -0.885286 -2.624314 -0.245541 18 1 0 -2.391853 -1.808248 -0.661162 19 8 0 -1.637332 0.657061 -0.213414 20 8 0 -1.134226 1.058993 -1.474513 21 8 0 0.925596 0.834108 0.937439 22 8 0 0.650345 2.073124 0.152498 23 1 0 -0.172254 2.348710 0.564259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086675 0.000000 3 H 1.085808 1.764825 0.000000 4 H 1.087131 1.767449 1.771220 0.000000 5 C 1.523298 2.149216 2.161886 2.148267 0.000000 6 C 2.487636 2.777114 2.687488 3.428563 1.512291 7 H 3.917175 4.768162 3.929144 4.342828 2.755954 8 C 3.746147 3.753390 4.097947 4.647321 2.650991 9 H 4.315456 4.491522 4.733654 5.077150 2.956253 10 H 3.783979 3.538219 4.344747 4.613871 2.854368 11 C 4.829501 4.737153 4.931396 5.838499 3.958565 12 H 4.748559 4.487965 4.748160 5.811815 4.207008 13 H 5.728060 5.556806 5.932490 6.700622 4.781435 14 H 5.195093 5.287386 5.124275 6.196844 4.281451 15 C 2.505719 2.740033 3.453934 2.740159 1.518589 16 H 3.458085 3.746913 4.296811 3.729177 2.163920 17 H 2.762848 2.549844 3.756550 3.104463 2.158535 18 H 2.713745 3.053746 3.713282 2.496430 2.132318 19 O 2.313473 3.278532 2.578561 2.519226 1.437740 20 O 3.606125 4.450908 3.865343 3.883089 2.337659 21 O 2.952688 3.360783 2.627954 3.920761 2.416575 22 O 3.814691 4.503650 3.432348 4.559577 3.048964 23 H 3.500248 4.336564 2.989146 4.097321 2.991259 6 7 8 9 10 6 C 0.000000 7 H 2.742233 0.000000 8 C 1.490528 3.529656 0.000000 9 H 2.103905 3.184387 1.096595 0.000000 10 H 2.116052 4.346972 1.089058 1.733682 0.000000 11 C 2.525090 4.417541 1.518591 2.153400 2.155781 12 H 2.799994 5.054855 2.161841 3.063925 2.527199 13 H 3.452943 5.189979 2.149818 2.477534 2.469739 14 H 2.798477 4.092434 2.161622 2.508830 3.061886 15 C 2.531789 3.614889 2.951765 2.999397 2.704421 16 H 2.785532 3.395529 2.813647 2.471798 2.668586 17 H 2.823959 4.522841 2.949851 3.225710 2.329442 18 H 3.452991 4.075643 4.028767 4.017368 3.770442 19 O 2.405482 1.867497 3.595972 3.590346 4.049060 20 O 2.753746 0.965934 3.502060 3.090043 4.121512 21 O 1.318082 2.777088 2.412181 3.005402 3.226900 22 O 2.322683 1.843903 3.254713 3.386392 4.227267 23 H 2.701575 1.914265 3.903032 4.069065 4.767287 11 12 13 14 15 11 C 0.000000 12 H 1.087056 0.000000 13 H 1.086508 1.762346 0.000000 14 H 1.085726 1.754232 1.762182 0.000000 15 C 4.449388 4.818344 5.002893 4.987289 0.000000 16 H 4.317538 4.909158 4.720411 4.795164 1.084908 17 H 4.343084 4.564229 4.792136 5.080026 1.087154 18 H 5.523348 5.861476 6.088438 6.021085 1.086519 19 O 4.809290 5.192062 5.660101 4.844545 2.423199 20 O 4.655886 5.302768 5.364527 4.540163 2.892562 21 O 2.772785 2.858143 3.840949 2.623174 3.733995 22 O 3.610188 3.983528 4.571837 3.084237 4.330472 23 H 4.423138 4.691965 5.420505 3.990168 4.380189 16 17 18 19 20 16 H 0.000000 17 H 1.767971 0.000000 18 H 1.762576 1.763080 0.000000 19 O 2.735188 3.366605 2.616779 0.000000 20 O 2.635315 3.890899 3.234847 1.415993 0.000000 21 O 4.005231 4.079144 4.532443 2.815033 3.179773 22 O 4.370237 4.958076 4.998206 2.715252 2.619221 23 H 4.568281 5.088728 4.869145 2.369157 2.597181 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.907501 0.960294 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546576 -0.740375 1.583349 2 1 0 -1.142653 -1.657047 2.004561 3 1 0 -1.293565 0.085265 2.241592 4 1 0 -2.628256 -0.830073 1.521886 5 6 0 -0.971563 -0.517297 0.190498 6 6 0 0.513262 -0.244589 0.279663 7 1 0 -0.521974 1.820359 -1.198215 8 6 0 1.541787 -0.962888 -0.525233 9 1 0 1.390240 -0.697427 -1.578364 10 1 0 1.352901 -2.034270 -0.475137 11 6 0 2.972473 -0.656960 -0.118216 12 1 0 3.151168 -0.933139 0.917875 13 1 0 3.665903 -1.211423 -0.744494 14 1 0 3.189903 0.401949 -0.219388 15 6 0 -1.315430 -1.675151 -0.729959 16 1 0 -0.940224 -1.506469 -1.733848 17 1 0 -0.901828 -2.605938 -0.349862 18 1 0 -2.396385 -1.774143 -0.777490 19 8 0 -1.646855 0.675473 -0.243527 20 8 0 -1.113487 1.110943 -1.480831 21 8 0 0.888878 0.812764 0.971225 22 8 0 0.634903 2.074006 0.215035 23 1 0 -0.196458 2.340427 0.615064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6180976 1.1217900 0.9451875 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.3017816062 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 625.2862607700 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.36D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999170 -0.039225 0.010680 -0.002693 Ang= -4.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.162951296 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222630 0.000130430 0.000280387 2 1 0.000395892 -0.001410819 0.000681895 3 1 0.000276162 0.001175683 0.000941514 4 1 -0.001663668 -0.000143233 0.000279773 5 6 0.001564249 -0.000320912 -0.000437024 6 6 0.001080722 -0.000730123 -0.001000174 7 1 0.005093911 -0.004291674 0.000098514 8 6 -0.000135802 -0.000242000 -0.000273605 9 1 -0.000557862 0.000529956 -0.001224344 10 1 -0.000292568 -0.002045990 0.000206900 11 6 -0.000039022 0.000053164 0.000119374 12 1 0.000580753 -0.000340267 0.001601689 13 1 0.001128054 -0.000861059 -0.000926361 14 1 0.000485612 0.001533083 -0.000208190 15 6 -0.000466932 0.000649856 -0.000328652 16 1 0.000454546 0.000191061 -0.001864768 17 1 0.000750401 -0.001447158 0.000311645 18 1 -0.001530012 -0.000304331 -0.000175106 19 8 -0.002097599 0.003154319 0.003673161 20 8 -0.009819407 -0.005545991 -0.012160348 21 8 0.004721855 -0.023186773 0.015306423 22 8 0.002945658 0.030976328 -0.011543096 23 1 -0.002652312 0.002476449 0.006640390 ------------------------------------------------------------------- Cartesian Forces: Max 0.030976328 RMS 0.005821486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044187074 RMS 0.007116923 Search for a local minimum. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 4.11D-03 DEPred=-6.13D-04 R=-6.71D+00 Trust test=-6.71D+00 RLast= 2.99D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87073. Iteration 1 RMS(Cart)= 0.06461651 RMS(Int)= 0.00319266 Iteration 2 RMS(Cart)= 0.00387419 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00001072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001072 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05352 0.00160 0.00190 0.00000 0.00190 2.05542 R2 2.05188 0.00153 0.00142 0.00000 0.00142 2.05330 R3 2.05438 0.00166 0.00146 0.00000 0.00146 2.05584 R4 2.87862 0.00248 0.00069 0.00000 0.00069 2.87930 R5 2.85782 0.00891 -0.00246 0.00000 -0.00246 2.85536 R6 2.86972 0.00209 -0.00223 0.00000 -0.00223 2.86748 R7 2.71693 0.00042 0.00069 0.00000 0.00069 2.71762 R8 2.81669 0.00185 -0.00117 0.00000 -0.00117 2.81552 R9 2.49081 0.01502 0.00619 0.00000 0.00619 2.49701 R10 1.82535 -0.00002 0.00512 0.00000 0.00512 1.83047 R11 2.07226 0.00138 0.00140 0.00000 0.00140 2.07367 R12 2.05802 0.00208 0.00209 0.00000 0.00209 2.06011 R13 2.86972 0.00227 0.00124 0.00000 0.00124 2.87096 R14 2.05424 0.00172 0.00165 0.00000 0.00165 2.05589 R15 2.05320 0.00169 0.00170 0.00000 0.00170 2.05491 R16 2.05172 0.00161 0.00145 0.00000 0.00145 2.05317 R17 2.05018 0.00192 0.00205 0.00000 0.00205 2.05223 R18 2.05442 0.00163 0.00190 0.00000 0.00190 2.05632 R19 2.05322 0.00155 0.00144 0.00000 0.00144 2.05466 R20 2.67584 0.00627 0.01367 0.00000 0.01367 2.68951 R21 2.82010 0.03030 0.00000 0.00000 0.00000 2.82010 R22 1.81469 0.00583 0.00296 0.00000 0.00296 1.81765 A1 1.89635 -0.00004 0.00155 0.00000 0.00155 1.89791 A2 1.89880 -0.00028 0.00055 0.00000 0.00055 1.89935 A3 1.91521 0.00010 -0.00108 0.00000 -0.00108 1.91414 A4 1.90589 -0.00025 0.00091 0.00000 0.00091 1.90680 A5 1.93371 0.00005 -0.00094 0.00000 -0.00094 1.93277 A6 1.91344 0.00040 -0.00095 0.00000 -0.00095 1.91249 A7 1.92103 -0.00662 0.00051 0.00000 0.00051 1.92154 A8 1.93595 0.00197 0.00394 0.00000 0.00394 1.93988 A9 1.79284 0.00482 -0.00050 0.00000 -0.00050 1.79234 A10 1.97747 0.00369 -0.00268 0.00000 -0.00268 1.97479 A11 1.90642 0.00481 0.00413 0.00000 0.00413 1.91055 A12 1.92113 -0.00863 -0.00517 0.00000 -0.00517 1.91596 A13 2.16370 -0.00708 -0.00142 0.00000 -0.00136 2.16234 A14 2.04360 0.01178 0.00908 0.00000 0.00913 2.05274 A15 2.06379 -0.00384 -0.00145 0.00000 -0.00139 2.06241 A16 1.88240 -0.00047 0.00113 0.00000 0.00113 1.88353 A17 1.90664 -0.00006 -0.00147 0.00000 -0.00147 1.90517 A18 1.99137 0.00045 -0.00115 0.00000 -0.00115 1.99022 A19 1.83212 0.00011 0.00211 0.00000 0.00211 1.83423 A20 1.91647 0.00013 -0.00031 0.00000 -0.00031 1.91616 A21 1.92757 -0.00019 -0.00002 0.00000 -0.00002 1.92755 A22 1.93815 0.00034 0.00028 0.00000 0.00028 1.93843 A23 1.92195 0.00001 -0.00300 0.00000 -0.00300 1.91894 A24 1.93925 0.00016 -0.00007 0.00000 -0.00007 1.93918 A25 1.89107 -0.00019 0.00067 0.00000 0.00067 1.89174 A26 1.87935 -0.00020 0.00128 0.00000 0.00128 1.88063 A27 1.89251 -0.00014 0.00097 0.00000 0.00097 1.89348 A28 1.94336 0.00005 -0.00350 0.00000 -0.00350 1.93986 A29 1.93342 0.00024 0.00119 0.00000 0.00119 1.93461 A30 1.89786 0.00026 -0.00107 0.00000 -0.00107 1.89679 A31 1.90187 -0.00020 0.00094 0.00000 0.00094 1.90281 A32 1.89416 -0.00022 0.00095 0.00000 0.00095 1.89511 A33 1.89208 -0.00014 0.00160 0.00000 0.00160 1.89368 A34 1.91984 -0.01441 -0.02160 0.00000 -0.02160 1.89824 A35 1.77304 0.00095 -0.02728 0.00000 -0.02728 1.74577 A36 1.94294 0.04419 0.01286 0.00000 0.01286 1.95580 A37 1.74237 -0.00358 -0.00362 0.00000 -0.00362 1.73874 D1 -1.16188 0.00122 -0.00709 0.00000 -0.00709 -1.16896 D2 1.04059 0.00255 -0.00729 0.00000 -0.00729 1.03329 D3 3.09275 -0.00395 -0.01179 0.00000 -0.01179 3.08096 D4 0.93215 0.00126 -0.00644 0.00000 -0.00644 0.92571 D5 3.13461 0.00260 -0.00665 0.00000 -0.00665 3.12796 D6 -1.09641 -0.00390 -0.01115 0.00000 -0.01115 -1.10756 D7 3.03689 0.00125 -0.00653 0.00000 -0.00653 3.03037 D8 -1.04383 0.00258 -0.00673 0.00000 -0.00673 -1.05056 D9 1.00834 -0.00392 -0.01123 0.00000 -0.01123 0.99710 D10 2.25431 0.00336 0.00641 0.00000 0.00642 2.26073 D11 -1.05708 0.00912 0.05932 0.00000 0.05931 -0.99776 D12 0.07549 0.00316 0.00281 0.00000 0.00282 0.07831 D13 3.04728 0.00892 0.05573 0.00000 0.05572 3.10300 D14 -2.07289 0.00818 0.00830 0.00000 0.00831 -2.06457 D15 0.89891 0.01395 0.06122 0.00000 0.06121 0.96012 D16 3.10527 0.00206 -0.00702 0.00000 -0.00702 3.09825 D17 -1.05845 0.00201 -0.00739 0.00000 -0.00739 -1.06585 D18 1.01912 0.00214 -0.00538 0.00000 -0.00538 1.01374 D19 -1.00717 -0.00237 -0.00529 0.00000 -0.00529 -1.01246 D20 1.11230 -0.00243 -0.00567 0.00000 -0.00567 1.10663 D21 -3.09331 -0.00230 -0.00366 0.00000 -0.00366 -3.09697 D22 1.13308 0.00007 -0.00566 0.00000 -0.00566 1.12742 D23 -3.03065 0.00001 -0.00603 0.00000 -0.00603 -3.03668 D24 -0.95307 0.00014 -0.00402 0.00000 -0.00402 -0.95709 D25 3.02958 0.01219 0.06788 0.00000 0.06788 3.09747 D26 0.99057 0.01525 0.06577 0.00000 0.06577 1.05635 D27 -1.19097 0.01315 0.06984 0.00000 0.06984 -1.12113 D28 1.15345 0.00351 0.05099 0.00000 0.05101 1.20446 D29 -0.82878 0.00365 0.04867 0.00000 0.04868 -0.78010 D30 -2.99560 0.00363 0.05066 0.00000 0.05067 -2.94493 D31 -1.81652 -0.00372 -0.00310 0.00000 -0.00311 -1.81963 D32 2.48444 -0.00358 -0.00542 0.00000 -0.00544 2.47900 D33 0.31761 -0.00360 -0.00343 0.00000 -0.00344 0.31417 D34 -1.31461 0.00042 -0.01781 0.00000 -0.01780 -1.33241 D35 1.66722 0.00541 0.03193 0.00000 0.03192 1.69914 D36 1.04791 0.00013 0.00199 0.00000 0.00199 1.04990 D37 -3.14063 0.00011 0.00105 0.00000 0.00105 -3.13958 D38 -1.04346 0.00005 0.00024 0.00000 0.00024 -1.04322 D39 -3.11993 -0.00008 0.00243 0.00000 0.00243 -3.11750 D40 -1.02528 -0.00009 0.00149 0.00000 0.00149 -1.02379 D41 1.07189 -0.00015 0.00068 0.00000 0.00068 1.07257 D42 -1.10765 0.00002 0.00480 0.00000 0.00480 -1.10285 D43 0.98701 0.00000 0.00385 0.00000 0.00385 0.99086 D44 3.08417 -0.00006 0.00305 0.00000 0.00305 3.08722 D45 -1.75062 0.01188 0.17335 0.00000 0.17335 -1.57727 D46 1.71547 0.00787 0.04039 0.00000 0.04039 1.75586 Item Value Threshold Converged? Maximum Force 0.044187 0.000450 NO RMS Force 0.006505 0.000300 NO Maximum Displacement 0.383019 0.001800 NO RMS Displacement 0.066601 0.001200 NO Predicted change in Energy=-6.318543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482498 -0.686558 1.648791 2 1 0 -1.058914 -1.586523 2.088894 3 1 0 -1.214318 0.164679 2.268539 4 1 0 -2.565674 -0.784589 1.623275 5 6 0 -0.952278 -0.510295 0.231278 6 6 0 0.529645 -0.217167 0.263990 7 1 0 -0.484550 1.574710 -1.329275 8 6 0 1.539583 -0.949332 -0.550740 9 1 0 1.384758 -0.679042 -1.602937 10 1 0 1.333825 -2.018657 -0.499100 11 6 0 2.978297 -0.666056 -0.153282 12 1 0 3.161283 -0.949561 0.880995 13 1 0 3.656699 -1.230280 -0.788799 14 1 0 3.211053 0.390487 -0.253309 15 6 0 -1.305321 -1.703213 -0.637531 16 1 0 -0.965371 -1.558408 -1.658728 17 1 0 -0.862083 -2.614940 -0.242075 18 1 0 -2.386237 -1.820411 -0.645528 19 8 0 -1.660962 0.653436 -0.228767 20 8 0 -1.213246 0.972831 -1.541440 21 8 0 0.931179 0.832269 0.959293 22 8 0 0.663163 2.114348 0.244103 23 1 0 -0.133274 2.392690 0.706040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087682 0.000000 3 H 1.086560 1.767238 0.000000 4 H 1.087902 1.769244 1.773031 0.000000 5 C 1.523662 2.149505 2.162102 2.148474 0.000000 6 C 2.487313 2.780095 2.684293 3.427919 1.510990 7 H 3.870156 4.691179 3.932558 4.314501 2.646004 8 C 3.746994 3.758439 4.095524 4.648291 2.648334 9 H 4.335315 4.519366 4.738711 5.101519 2.975661 10 H 3.784126 3.551007 4.349691 4.607981 2.834586 11 C 4.811090 4.708894 4.912571 5.822871 3.952413 12 H 4.714169 4.435629 4.723632 5.777217 4.187657 13 H 5.713916 5.535796 5.917773 6.688398 4.775103 14 H 5.177590 5.256149 5.098491 6.186513 4.287138 15 C 2.508436 2.740023 3.455799 2.746562 1.517407 16 H 3.459368 3.748894 4.295862 3.732467 2.161212 17 H 2.771091 2.555347 3.762118 3.119605 2.159104 18 H 2.714087 3.048533 3.715611 2.500518 2.131064 19 O 2.313582 3.278938 2.583585 2.513261 1.438105 20 O 3.606056 4.444483 3.894746 3.864325 2.326004 21 O 2.933953 3.329718 2.600569 3.909359 2.424849 22 O 3.797642 4.479425 3.380013 4.553168 3.081974 23 H 3.491555 4.313147 2.928155 4.105240 3.053439 6 7 8 9 10 6 C 0.000000 7 H 2.603442 0.000000 8 C 1.489907 3.327765 0.000000 9 H 2.104747 2.940850 1.097336 0.000000 10 H 2.115272 4.111930 1.090165 1.736554 0.000000 11 C 2.524185 4.288974 1.519249 2.154306 2.157176 12 H 2.800467 4.954729 2.163279 3.065802 2.527297 13 H 3.451554 5.030907 2.148904 2.475561 2.470063 14 H 2.797640 4.027104 2.162728 2.510127 3.064045 15 C 2.527484 3.449196 2.944376 3.036027 2.661534 16 H 2.780440 3.186873 2.805959 2.509881 2.615888 17 H 2.818212 4.344847 2.938966 3.263118 2.289897 18 H 3.449635 3.951046 4.022415 4.054597 3.728217 19 O 2.408220 1.855750 3.593887 3.597256 4.022675 20 O 2.777290 0.968643 3.500609 3.079300 4.064855 21 O 1.321360 2.791603 2.413391 3.009122 3.227509 22 O 2.335420 2.020884 3.284208 3.425680 4.252514 23 H 2.728778 2.221484 3.942976 4.131747 4.802576 11 12 13 14 15 11 C 0.000000 12 H 1.087929 0.000000 13 H 1.087410 1.764215 0.000000 14 H 1.086491 1.756375 1.764153 0.000000 15 C 4.433912 4.777496 4.986802 4.992879 0.000000 16 H 4.314531 4.883663 4.714656 4.818289 1.085992 17 H 4.307500 4.496916 4.757687 5.061931 1.088159 18 H 5.509362 5.819247 6.073373 6.030883 1.087280 19 O 4.823845 5.201464 5.669175 4.879168 2.418133 20 O 4.709773 5.357265 5.397826 4.644655 2.826082 21 O 2.770107 2.855594 3.839062 2.619809 3.739044 22 O 3.639836 4.004220 4.605940 3.116225 4.384744 23 H 4.447049 4.696314 5.452005 4.014187 4.467136 16 17 18 19 20 16 H 0.000000 17 H 1.770263 0.000000 18 H 1.764675 1.765529 0.000000 19 O 2.724131 3.364620 2.611443 0.000000 20 O 2.546050 3.831939 3.159235 1.423226 0.000000 21 O 4.020730 4.067225 4.540640 2.857038 3.297269 22 O 4.445450 4.992886 5.056937 2.785575 2.830571 23 H 4.679283 5.148441 4.965159 2.496538 2.869409 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.905810 0.961859 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505652 -0.599690 1.656357 2 1 0 -1.094067 -1.486534 2.132966 3 1 0 -1.230760 0.271905 2.244037 4 1 0 -2.589728 -0.686765 1.629386 5 6 0 -0.967226 -0.484236 0.235683 6 6 0 0.517709 -0.206311 0.264240 7 1 0 -0.469405 1.533564 -1.401998 8 6 0 1.523033 -0.980476 -0.516667 9 1 0 1.375890 -0.749429 -1.579265 10 1 0 1.305157 -2.044684 -0.424738 11 6 0 2.963036 -0.697806 -0.123471 12 1 0 3.138271 -0.943058 0.921868 13 1 0 3.637924 -1.293598 -0.733403 14 1 0 3.207981 0.351462 -0.263126 15 6 0 -1.329675 -1.705945 -0.588076 16 1 0 -0.983612 -1.604502 -1.612443 17 1 0 -0.898371 -2.606484 -0.155530 18 1 0 -2.411783 -1.811518 -0.596789 19 8 0 -1.660866 0.668512 -0.272434 20 8 0 -1.203810 0.931943 -1.594279 21 8 0 0.927816 0.864787 0.920406 22 8 0 0.677261 2.121086 0.154905 23 1 0 -0.118067 2.425804 0.601865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6045849 1.1020232 0.9443460 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.0140260477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.9982975738 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.35D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005812 0.001454 -0.000446 Ang= -0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 0.033418 -0.009227 0.002244 Ang= 3.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167136422 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7653, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184881 -0.000234724 0.000375916 2 1 0.000235087 -0.000645532 0.000683189 3 1 0.000042413 0.000595955 0.000871273 4 1 -0.001051726 -0.000138934 0.000306849 5 6 -0.000975195 -0.000125289 0.001127634 6 6 0.001890160 0.000346120 0.001201490 7 1 0.001667457 0.001041387 -0.001062720 8 6 0.000350108 -0.000039511 -0.000329326 9 1 -0.000289816 -0.000055763 -0.001162801 10 1 0.000095171 -0.000986336 -0.000178207 11 6 0.000298020 -0.000154378 -0.000377620 12 1 0.000392312 -0.000178530 0.000995087 13 1 0.000992904 -0.000443485 -0.000474499 14 1 0.000502366 0.000971625 -0.000013361 15 6 -0.000538715 -0.000845637 -0.000450376 16 1 -0.000033696 -0.000333851 -0.000908151 17 1 0.000176262 -0.000902929 0.000188439 18 1 -0.001006799 -0.000393411 -0.000247643 19 8 -0.000638693 0.000468801 -0.001518819 20 8 -0.001500961 0.000757974 0.000297384 21 8 0.004644013 -0.023474031 0.013731708 22 8 -0.002781487 0.023353405 -0.014560715 23 1 -0.002284305 0.001417072 0.001505269 ------------------------------------------------------------------- Cartesian Forces: Max 0.023474031 RMS 0.004767771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028445216 RMS 0.002957724 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00322 0.00332 0.00349 0.00554 Eigenvalues --- 0.00700 0.00842 0.01627 0.02740 0.03883 Eigenvalues --- 0.04474 0.05299 0.05496 0.05507 0.05554 Eigenvalues --- 0.05595 0.05612 0.05696 0.05795 0.06233 Eigenvalues --- 0.08058 0.09713 0.13018 0.15664 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16041 0.16417 0.17106 Eigenvalues --- 0.18215 0.21924 0.24642 0.24879 0.25104 Eigenvalues --- 0.28680 0.29098 0.29441 0.30260 0.32165 Eigenvalues --- 0.33144 0.33936 0.34170 0.34173 0.34190 Eigenvalues --- 0.34218 0.34251 0.34324 0.34396 0.34471 Eigenvalues --- 0.34557 0.36166 0.37470 0.43567 0.50132 Eigenvalues --- 0.52426 0.596561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.52725247D-04 EMin= 2.45941290D-03 Quartic linear search produced a step of -0.01835. Iteration 1 RMS(Cart)= 0.03116626 RMS(Int)= 0.00037593 Iteration 2 RMS(Cart)= 0.00048945 RMS(Int)= 0.00001918 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001918 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05542 0.00090 0.00001 0.00160 0.00160 2.05702 R2 2.05330 0.00097 0.00000 0.00190 0.00191 2.05521 R3 2.05584 0.00105 0.00000 0.00211 0.00212 2.05795 R4 2.87930 0.00246 0.00000 0.00688 0.00688 2.88619 R5 2.85536 0.00389 -0.00001 0.01182 0.01182 2.86717 R6 2.86748 0.00309 -0.00001 0.00944 0.00943 2.87691 R7 2.71762 0.00280 0.00000 0.00543 0.00543 2.72306 R8 2.81552 0.00286 0.00000 0.00773 0.00773 2.82324 R9 2.49701 0.00126 0.00002 -0.00030 -0.00028 2.49673 R10 1.83047 0.00167 0.00001 0.00097 0.00098 1.83145 R11 2.07367 0.00114 0.00000 0.00243 0.00243 2.07610 R12 2.06011 0.00094 0.00001 0.00168 0.00169 2.06180 R13 2.87096 0.00214 0.00000 0.00574 0.00574 2.87671 R14 2.05589 0.00106 0.00000 0.00208 0.00208 2.05797 R15 2.05491 0.00113 0.00000 0.00222 0.00223 2.05713 R16 2.05317 0.00105 0.00000 0.00211 0.00212 2.05529 R17 2.05223 0.00080 0.00001 0.00130 0.00131 2.05353 R18 2.05632 0.00090 0.00001 0.00163 0.00163 2.05796 R19 2.05466 0.00104 0.00000 0.00210 0.00211 2.05677 R20 2.68951 0.00116 0.00004 -0.00277 -0.00273 2.68678 R21 2.82010 0.02845 0.00000 0.00000 0.00000 2.82010 R22 1.81765 0.00302 0.00001 0.00363 0.00364 1.82129 A1 1.89791 -0.00041 0.00000 -0.00272 -0.00272 1.89519 A2 1.89935 -0.00032 0.00000 -0.00179 -0.00179 1.89756 A3 1.91414 0.00034 0.00000 0.00195 0.00194 1.91608 A4 1.90680 -0.00038 0.00000 -0.00223 -0.00224 1.90457 A5 1.93277 0.00044 0.00000 0.00261 0.00261 1.93538 A6 1.91249 0.00032 0.00000 0.00207 0.00206 1.91455 A7 1.92154 -0.00012 0.00000 -0.00004 -0.00003 1.92151 A8 1.93988 -0.00072 0.00001 -0.00428 -0.00427 1.93562 A9 1.79234 0.00043 0.00000 0.00013 0.00013 1.79247 A10 1.97479 0.00094 -0.00001 0.00609 0.00609 1.98088 A11 1.91055 -0.00054 0.00001 -0.00459 -0.00459 1.90596 A12 1.91596 -0.00005 -0.00001 0.00202 0.00201 1.91797 A13 2.16234 0.00094 0.00000 0.00305 0.00295 2.16529 A14 2.05274 -0.00095 0.00002 -0.00560 -0.00567 2.04707 A15 2.06241 0.00001 -0.00001 -0.00009 -0.00020 2.06221 A16 1.88353 -0.00019 0.00000 -0.00092 -0.00092 1.88261 A17 1.90517 0.00002 0.00000 0.00195 0.00195 1.90712 A18 1.99022 0.00061 0.00000 0.00346 0.00345 1.99367 A19 1.83423 -0.00007 0.00001 -0.00332 -0.00331 1.83092 A20 1.91616 -0.00012 0.00000 -0.00051 -0.00051 1.91565 A21 1.92755 -0.00030 0.00000 -0.00121 -0.00122 1.92634 A22 1.93843 0.00018 0.00000 0.00077 0.00077 1.93920 A23 1.91894 0.00042 -0.00001 0.00330 0.00329 1.92223 A24 1.93918 0.00028 0.00000 0.00140 0.00140 1.94058 A25 1.89174 -0.00030 0.00000 -0.00170 -0.00170 1.89004 A26 1.88063 -0.00028 0.00000 -0.00209 -0.00209 1.87854 A27 1.89348 -0.00035 0.00000 -0.00192 -0.00193 1.89155 A28 1.93986 0.00066 -0.00001 0.00479 0.00477 1.94463 A29 1.93461 0.00017 0.00000 0.00045 0.00045 1.93506 A30 1.89679 0.00034 0.00000 0.00182 0.00181 1.89861 A31 1.90281 -0.00037 0.00000 -0.00170 -0.00170 1.90111 A32 1.89511 -0.00050 0.00000 -0.00284 -0.00284 1.89227 A33 1.89368 -0.00034 0.00000 -0.00275 -0.00275 1.89093 A34 1.89824 0.00345 -0.00006 0.01663 0.01657 1.91481 A35 1.74577 0.00269 -0.00007 0.01918 0.01911 1.76487 A36 1.95580 0.00176 0.00004 0.00145 0.00148 1.95728 A37 1.73874 0.00074 -0.00001 0.00495 0.00494 1.74368 D1 -1.16896 -0.00032 -0.00002 0.00589 0.00587 -1.16309 D2 1.03329 0.00027 -0.00002 0.01064 0.01062 1.04391 D3 3.08096 0.00013 -0.00003 0.01112 0.01109 3.09205 D4 0.92571 -0.00034 -0.00002 0.00541 0.00539 0.93110 D5 3.12796 0.00026 -0.00002 0.01016 0.01014 3.13811 D6 -1.10756 0.00012 -0.00003 0.01064 0.01062 -1.09694 D7 3.03037 -0.00033 -0.00002 0.00564 0.00562 3.03599 D8 -1.05056 0.00027 -0.00002 0.01039 0.01037 -1.04019 D9 0.99710 0.00013 -0.00003 0.01087 0.01084 1.00794 D10 2.26073 0.00012 0.00002 0.03652 0.03652 2.29725 D11 -0.99776 0.00004 0.00016 0.00959 0.00977 -0.98800 D12 0.07831 0.00046 0.00001 0.03764 0.03763 0.11594 D13 3.10300 0.00038 0.00015 0.01071 0.01087 3.11387 D14 -2.06457 0.00027 0.00002 0.03418 0.03419 -2.03038 D15 0.96012 0.00019 0.00017 0.00725 0.00744 0.96755 D16 3.09825 0.00001 -0.00002 0.00187 0.00185 3.10010 D17 -1.06585 0.00010 -0.00002 0.00328 0.00326 -1.06259 D18 1.01374 0.00001 -0.00001 0.00131 0.00129 1.01503 D19 -1.01246 0.00000 -0.00001 0.00311 0.00309 -1.00937 D20 1.10663 0.00010 -0.00002 0.00452 0.00450 1.11113 D21 -3.09697 0.00000 -0.00001 0.00255 0.00253 -3.09444 D22 1.12742 -0.00008 -0.00002 0.00292 0.00292 1.13033 D23 -3.03668 0.00002 -0.00002 0.00433 0.00432 -3.03236 D24 -0.95709 -0.00008 -0.00001 0.00236 0.00235 -0.95474 D25 3.09747 0.00030 0.00018 -0.02358 -0.02339 3.07408 D26 1.05635 0.00045 0.00018 -0.02162 -0.02144 1.03490 D27 -1.12113 -0.00032 0.00019 -0.02754 -0.02734 -1.14848 D28 1.20446 -0.00032 0.00014 -0.03995 -0.03983 1.16463 D29 -0.78010 -0.00015 0.00013 -0.03656 -0.03645 -0.81655 D30 -2.94493 -0.00021 0.00014 -0.03898 -0.03887 -2.98379 D31 -1.81963 -0.00018 -0.00001 -0.01254 -0.01252 -1.83215 D32 2.47900 -0.00001 -0.00001 -0.00915 -0.00914 2.46986 D33 0.31417 -0.00006 -0.00001 -0.01157 -0.01156 0.30261 D34 -1.33241 0.00010 -0.00005 0.00464 0.00455 -1.32786 D35 1.69914 0.00009 0.00009 -0.02046 -0.02033 1.67880 D36 1.04990 0.00002 0.00001 -0.00213 -0.00213 1.04777 D37 -3.13958 0.00004 0.00000 -0.00161 -0.00161 -3.14119 D38 -1.04322 0.00007 0.00000 -0.00095 -0.00095 -1.04417 D39 -3.11750 0.00011 0.00001 -0.00132 -0.00131 -3.11881 D40 -1.02379 0.00012 0.00000 -0.00079 -0.00079 -1.02458 D41 1.07257 0.00015 0.00000 -0.00013 -0.00013 1.07244 D42 -1.10285 -0.00022 0.00001 -0.00633 -0.00632 -1.10916 D43 0.99086 -0.00020 0.00001 -0.00581 -0.00579 0.98507 D44 3.08722 -0.00018 0.00001 -0.00514 -0.00513 3.08209 D45 -1.57727 0.00039 0.00047 0.05860 0.05908 -1.51820 D46 1.75586 0.00076 0.00011 0.04900 0.04911 1.80497 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.127147 0.001800 NO RMS Displacement 0.031123 0.001200 NO Predicted change in Energy=-2.307863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507642 -0.678884 1.647130 2 1 0 -1.091247 -1.574614 2.104490 3 1 0 -1.246299 0.178421 2.263194 4 1 0 -2.591772 -0.775897 1.612210 5 6 0 -0.959262 -0.519008 0.230663 6 6 0 0.530304 -0.234340 0.277406 7 1 0 -0.417267 1.550771 -1.324625 8 6 0 1.545447 -0.950050 -0.552814 9 1 0 1.370874 -0.682018 -1.603840 10 1 0 1.359417 -2.023950 -0.502454 11 6 0 2.988390 -0.643992 -0.176510 12 1 0 3.192017 -0.923130 0.856257 13 1 0 3.669175 -1.197727 -0.820665 14 1 0 3.205048 0.416793 -0.279917 15 6 0 -1.320722 -1.721180 -0.630626 16 1 0 -0.970367 -1.597454 -1.651814 17 1 0 -0.894796 -2.635201 -0.219376 18 1 0 -2.403891 -1.826106 -0.649010 19 8 0 -1.650790 0.651674 -0.246535 20 8 0 -1.178427 0.992234 -1.543590 21 8 0 0.925012 0.813660 0.978480 22 8 0 0.663575 2.098285 0.265426 23 1 0 -0.112017 2.402130 0.750209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088529 0.000000 3 H 1.087569 1.767020 0.000000 4 H 1.089022 1.769707 1.773359 0.000000 5 C 1.527304 2.154751 2.167943 2.154008 0.000000 6 C 2.495393 2.786395 2.696302 3.438363 1.517243 7 H 3.871900 4.688402 3.929769 4.332073 2.645121 8 C 3.772881 3.795194 4.122765 4.672712 2.659549 9 H 4.342196 4.539876 4.748042 5.104346 2.970102 10 H 3.827524 3.606080 4.391925 4.652024 2.859823 11 C 4.851926 4.765759 4.955917 5.861325 3.970563 12 H 4.771994 4.508755 4.784510 5.834840 4.217559 13 H 5.758354 5.600018 5.963712 6.730251 4.794620 14 H 5.208019 5.301816 5.132127 6.213355 4.298592 15 C 2.511870 2.748636 3.462401 2.745804 1.522397 16 H 3.466333 3.758318 4.307802 3.736008 2.169537 17 H 2.772472 2.561990 3.768711 3.113108 2.164478 18 H 2.718757 3.060726 3.720091 2.500270 2.137588 19 O 2.318802 3.285843 2.585792 2.525537 1.440981 20 O 3.616865 4.461479 3.893392 3.883671 2.340910 21 O 2.931311 3.322206 2.601655 3.911020 2.426051 22 O 3.786285 4.466737 3.365200 4.546650 3.079777 23 H 3.499269 4.313637 2.919007 4.122146 3.085579 6 7 8 9 10 6 C 0.000000 7 H 2.578956 0.000000 8 C 1.493995 3.271397 0.000000 9 H 2.108568 2.874153 1.098623 0.000000 10 H 2.120924 4.075685 1.091057 1.736078 0.000000 11 C 2.532991 4.211134 1.522289 2.157563 2.159648 12 H 2.809665 4.889107 2.167349 3.070305 2.533046 13 H 3.462136 4.950477 2.154834 2.482238 2.473638 14 H 2.808708 3.936812 2.167258 2.514827 3.068078 15 C 2.541950 3.464611 2.969110 3.044945 2.700230 16 H 2.798568 3.213144 2.820683 2.514306 2.632646 17 H 2.835813 4.355683 2.984242 3.296199 2.352708 18 H 3.464313 3.975730 4.046479 4.058261 3.771353 19 O 2.411784 1.868752 3.588211 3.570919 4.035568 20 O 2.782134 0.969162 3.489067 3.050521 4.077006 21 O 1.321213 2.765744 2.416707 3.017320 3.230156 22 O 2.336459 1.999063 3.277127 3.424107 4.250489 23 H 2.754467 2.263388 3.960071 4.153610 4.829541 11 12 13 14 15 11 C 0.000000 12 H 1.089032 0.000000 13 H 1.088589 1.764979 0.000000 14 H 1.087611 1.756830 1.764793 0.000000 15 C 4.464863 4.817937 5.020875 5.017621 0.000000 16 H 4.330979 4.906178 4.730322 4.834603 1.086684 17 H 4.364160 4.559629 4.822625 5.111463 1.089024 18 H 5.540518 5.864757 6.107901 6.052026 1.088395 19 O 4.817224 5.210464 5.661443 4.861630 2.426296 20 O 4.680652 5.341223 5.368220 4.598136 2.866421 21 O 2.777820 2.858442 3.848770 2.634318 3.749394 22 O 3.622176 3.983849 4.590961 3.095788 4.396437 23 H 4.444118 4.688842 5.451974 4.000705 4.513243 16 17 18 19 20 16 H 0.000000 17 H 1.770455 0.000000 18 H 1.764338 1.765386 0.000000 19 O 2.737949 3.372805 2.620791 0.000000 20 O 2.600285 3.871986 3.200793 1.421781 0.000000 21 O 4.040344 4.079363 4.549580 2.856861 3.288949 22 O 4.472590 5.006939 5.064225 2.776881 2.808711 23 H 4.743748 5.189175 5.008840 2.534840 2.895954 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.910700 0.963783 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554826 -0.554111 1.643877 2 1 0 -1.166379 -1.436293 2.149604 3 1 0 -1.280892 0.325535 2.221796 4 1 0 -2.640437 -0.627060 1.598098 5 6 0 -0.984083 -0.475832 0.229387 6 6 0 0.511211 -0.224506 0.283790 7 1 0 -0.371505 1.503033 -1.415456 8 6 0 1.519539 -1.003258 -0.496492 9 1 0 1.365411 -0.782252 -1.561561 10 1 0 1.306835 -2.068779 -0.397352 11 6 0 2.964399 -0.713555 -0.114636 12 1 0 3.147541 -0.947219 0.933147 13 1 0 3.639975 -1.313682 -0.721654 14 1 0 3.208101 0.335583 -0.265687 15 6 0 -1.363235 -1.709325 -0.578344 16 1 0 -0.996535 -1.643375 -1.599159 17 1 0 -0.965097 -2.612223 -0.117655 18 1 0 -2.448296 -1.789400 -0.607214 19 8 0 -1.640618 0.686445 -0.313290 20 8 0 -1.143050 0.952709 -1.618276 21 8 0 0.921969 0.846514 0.939379 22 8 0 0.701239 2.101018 0.161848 23 1 0 -0.073073 2.446159 0.620319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6006484 1.0966652 0.9432367 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0170343339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0012984045 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.38D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.003043 0.006050 0.006944 Ang= 1.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167224242 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000532 0.000264240 -0.000417384 2 1 0.000149782 -0.000326566 0.000072396 3 1 0.000045245 0.000214715 0.000151573 4 1 -0.000280772 0.000023033 -0.000037273 5 6 -0.000002059 -0.000475854 -0.000154814 6 6 0.000077563 -0.000442731 -0.000272609 7 1 0.000398004 0.001609479 0.001676419 8 6 0.000006749 0.000173488 -0.000292440 9 1 -0.000235884 -0.000029008 -0.000255404 10 1 -0.000259421 -0.000618643 0.000120289 11 6 -0.000359450 0.000063186 0.000146634 12 1 0.000084917 -0.000071763 0.000315721 13 1 0.000079112 -0.000205261 -0.000244015 14 1 0.000067589 0.000378768 -0.000023919 15 6 0.000383028 0.000575527 0.000211777 16 1 0.000139582 0.000168207 -0.000534501 17 1 0.000445122 -0.000352157 0.000148736 18 1 -0.000272673 0.000092512 0.000026998 19 8 -0.000095685 0.001130247 0.000254786 20 8 -0.001463644 -0.002809129 -0.001700427 21 8 0.005070917 -0.023620939 0.014240250 22 8 -0.003113964 0.024157102 -0.013481600 23 1 -0.000864591 0.000101547 0.000048808 ------------------------------------------------------------------- Cartesian Forces: Max 0.024157102 RMS 0.004793755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028000445 RMS 0.002803467 Search for a local minimum. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -8.78D-05 DEPred=-2.31D-04 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.39D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00293 0.00324 0.00350 0.00601 Eigenvalues --- 0.00684 0.00973 0.02075 0.02654 0.03859 Eigenvalues --- 0.04444 0.05302 0.05477 0.05488 0.05536 Eigenvalues --- 0.05569 0.05673 0.05776 0.06092 0.06258 Eigenvalues --- 0.08476 0.09733 0.13051 0.15396 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16034 0.16401 0.17934 Eigenvalues --- 0.19703 0.21869 0.22226 0.24916 0.27893 Eigenvalues --- 0.28785 0.29109 0.29915 0.30074 0.32076 Eigenvalues --- 0.33099 0.33918 0.34170 0.34181 0.34187 Eigenvalues --- 0.34220 0.34226 0.34306 0.34379 0.34406 Eigenvalues --- 0.34477 0.36808 0.38143 0.48731 0.50608 Eigenvalues --- 0.52541 0.642081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95910423D-04 EMin= 2.40087463D-03 Quartic linear search produced a step of -0.38073. Iteration 1 RMS(Cart)= 0.03186906 RMS(Int)= 0.00159707 Iteration 2 RMS(Cart)= 0.00165447 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 0.00036 -0.00061 0.00136 0.00075 2.05777 R2 2.05521 0.00027 -0.00073 0.00168 0.00095 2.05616 R3 2.05795 0.00028 -0.00081 0.00189 0.00108 2.05904 R4 2.88619 -0.00020 -0.00262 0.00564 0.00302 2.88921 R5 2.86717 0.00053 -0.00450 0.01322 0.00872 2.87590 R6 2.87691 -0.00047 -0.00359 0.00853 0.00494 2.88185 R7 2.72306 0.00042 -0.00207 0.00445 0.00238 2.72544 R8 2.82324 -0.00014 -0.00294 0.00709 0.00415 2.82739 R9 2.49673 0.00126 0.00011 -0.00090 -0.00079 2.49594 R10 1.83145 0.00162 -0.00037 0.00051 0.00014 1.83159 R11 2.07610 0.00027 -0.00093 0.00214 0.00121 2.07731 R12 2.06180 0.00066 -0.00064 0.00193 0.00129 2.06308 R13 2.87671 -0.00004 -0.00219 0.00475 0.00257 2.87927 R14 2.05797 0.00033 -0.00079 0.00188 0.00109 2.05906 R15 2.05713 0.00030 -0.00085 0.00192 0.00107 2.05820 R16 2.05529 0.00039 -0.00081 0.00205 0.00125 2.05653 R17 2.05353 0.00056 -0.00050 0.00144 0.00094 2.05448 R18 2.05796 0.00053 -0.00062 0.00169 0.00107 2.05903 R19 2.05677 0.00026 -0.00080 0.00185 0.00105 2.05781 R20 2.68678 -0.00062 0.00104 -0.00921 -0.00817 2.67861 R21 2.82010 0.02800 0.00000 0.00000 0.00000 2.82010 R22 1.82129 0.00075 -0.00138 0.00300 0.00162 1.82290 A1 1.89519 0.00005 0.00104 -0.00276 -0.00173 1.89346 A2 1.89756 0.00006 0.00068 -0.00172 -0.00104 1.89652 A3 1.91608 -0.00010 -0.00074 0.00177 0.00103 1.91711 A4 1.90457 -0.00001 0.00085 -0.00246 -0.00161 1.90295 A5 1.93538 0.00004 -0.00099 0.00286 0.00187 1.93724 A6 1.91455 -0.00004 -0.00078 0.00216 0.00137 1.91592 A7 1.92151 -0.00007 0.00001 -0.00062 -0.00062 1.92089 A8 1.93562 0.00088 0.00162 -0.00478 -0.00316 1.93245 A9 1.79247 -0.00056 -0.00005 0.00058 0.00053 1.79300 A10 1.98088 -0.00115 -0.00232 0.00207 -0.00025 1.98062 A11 1.90596 0.00151 0.00175 0.00289 0.00464 1.91060 A12 1.91797 -0.00052 -0.00076 -0.00018 -0.00095 1.91702 A13 2.16529 -0.00193 -0.00112 -0.00054 -0.00163 2.16366 A14 2.04707 0.00208 0.00216 -0.00108 0.00111 2.04817 A15 2.06221 -0.00011 0.00007 0.00123 0.00134 2.06355 A16 1.88261 0.00000 0.00035 -0.00183 -0.00148 1.88113 A17 1.90712 -0.00008 -0.00074 0.00147 0.00073 1.90785 A18 1.99367 -0.00021 -0.00131 0.00301 0.00169 1.99536 A19 1.83092 -0.00007 0.00126 -0.00369 -0.00243 1.82849 A20 1.91565 0.00017 0.00020 0.00079 0.00098 1.91663 A21 1.92634 0.00019 0.00046 -0.00035 0.00012 1.92645 A22 1.93920 0.00008 -0.00029 0.00099 0.00069 1.93989 A23 1.92223 -0.00021 -0.00125 0.00333 0.00208 1.92431 A24 1.94058 0.00002 -0.00053 0.00136 0.00083 1.94141 A25 1.89004 0.00006 0.00065 -0.00167 -0.00102 1.88902 A26 1.87854 -0.00002 0.00079 -0.00232 -0.00152 1.87702 A27 1.89155 0.00008 0.00073 -0.00197 -0.00124 1.89032 A28 1.94463 -0.00009 -0.00182 0.00495 0.00313 1.94777 A29 1.93506 -0.00010 -0.00017 -0.00027 -0.00044 1.93462 A30 1.89861 -0.00011 -0.00069 0.00192 0.00123 1.89984 A31 1.90111 0.00006 0.00065 -0.00203 -0.00138 1.89973 A32 1.89227 0.00006 0.00108 -0.00289 -0.00181 1.89045 A33 1.89093 0.00019 0.00105 -0.00192 -0.00087 1.89006 A34 1.91481 -0.00046 -0.00631 0.01820 0.01189 1.92670 A35 1.76487 -0.00247 -0.00727 0.01640 0.00912 1.77399 A36 1.95728 0.00096 -0.00056 0.00368 0.00312 1.96040 A37 1.74368 0.00016 -0.00188 0.00563 0.00376 1.74744 D1 -1.16309 0.00075 -0.00224 0.00914 0.00691 -1.15618 D2 1.04391 -0.00015 -0.00404 0.00785 0.00380 1.04772 D3 3.09205 -0.00067 -0.00422 0.00579 0.00157 3.09362 D4 0.93110 0.00077 -0.00205 0.00867 0.00662 0.93772 D5 3.13811 -0.00013 -0.00386 0.00737 0.00351 -3.14157 D6 -1.09694 -0.00065 -0.00404 0.00532 0.00128 -1.09566 D7 3.03599 0.00076 -0.00214 0.00884 0.00670 3.04269 D8 -1.04019 -0.00014 -0.00395 0.00755 0.00360 -1.03659 D9 1.00794 -0.00066 -0.00413 0.00549 0.00137 1.00931 D10 2.29725 -0.00011 -0.01390 0.04489 0.03099 2.32824 D11 -0.98800 0.00024 -0.00372 0.04174 0.03802 -0.94998 D12 0.11594 -0.00036 -0.01433 0.05016 0.03584 0.15178 D13 3.11387 -0.00001 -0.00414 0.04701 0.04287 -3.12644 D14 -2.03038 0.00000 -0.01302 0.04680 0.03379 -1.99660 D15 0.96755 0.00035 -0.00283 0.04365 0.04081 1.00836 D16 3.10010 -0.00013 -0.00070 -0.00437 -0.00507 3.09503 D17 -1.06259 -0.00019 -0.00124 -0.00374 -0.00498 -1.06757 D18 1.01503 -0.00008 -0.00049 -0.00506 -0.00555 1.00948 D19 -1.00937 -0.00040 -0.00118 -0.00740 -0.00857 -1.01794 D20 1.11113 -0.00046 -0.00171 -0.00677 -0.00848 1.10265 D21 -3.09444 -0.00035 -0.00096 -0.00809 -0.00905 -3.10349 D22 1.13033 0.00036 -0.00111 -0.00232 -0.00343 1.12690 D23 -3.03236 0.00030 -0.00165 -0.00169 -0.00334 -3.03569 D24 -0.95474 0.00041 -0.00090 -0.00300 -0.00390 -0.95864 D25 3.07408 0.00017 0.00891 -0.00053 0.00838 3.08245 D26 1.03490 -0.00011 0.00816 -0.00135 0.00682 1.04172 D27 -1.14848 0.00066 0.01041 -0.00582 0.00459 -1.14389 D28 1.16463 0.00012 0.01516 -0.03916 -0.02399 1.14064 D29 -0.81655 0.00025 0.01388 -0.03461 -0.02073 -0.83727 D30 -2.98379 0.00021 0.01480 -0.03749 -0.02269 -3.00648 D31 -1.83215 -0.00040 0.00477 -0.03581 -0.03105 -1.86320 D32 2.46986 -0.00027 0.00348 -0.03126 -0.02779 2.44207 D33 0.30261 -0.00031 0.00440 -0.03414 -0.02975 0.27287 D34 -1.32786 -0.00140 -0.00173 -0.03525 -0.03697 -1.36483 D35 1.67880 -0.00124 0.00774 -0.03834 -0.03061 1.64819 D36 1.04777 -0.00001 0.00081 -0.00232 -0.00150 1.04626 D37 -3.14119 -0.00002 0.00061 -0.00158 -0.00097 3.14103 D38 -1.04417 -0.00005 0.00036 -0.00096 -0.00060 -1.04476 D39 -3.11881 -0.00003 0.00050 -0.00201 -0.00151 -3.12033 D40 -1.02458 -0.00004 0.00030 -0.00128 -0.00098 -1.02556 D41 1.07244 -0.00007 0.00005 -0.00066 -0.00061 1.07184 D42 -1.10916 0.00009 0.00240 -0.00623 -0.00382 -1.11299 D43 0.98507 0.00008 0.00221 -0.00549 -0.00328 0.98178 D44 3.08209 0.00006 0.00195 -0.00487 -0.00291 3.07918 D45 -1.51820 -0.00190 -0.02249 -0.07674 -0.09923 -1.61743 D46 1.80497 -0.00078 -0.01870 -0.08477 -0.10347 1.70150 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.125493 0.001800 NO RMS Displacement 0.032269 0.001200 NO Predicted change in Energy=-2.053036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523687 -0.666662 1.644200 2 1 0 -1.112366 -1.557936 2.115583 3 1 0 -1.269352 0.196077 2.256486 4 1 0 -2.608037 -0.764152 1.600607 5 6 0 -0.960258 -0.520313 0.230455 6 6 0 0.535065 -0.243799 0.290518 7 1 0 -0.474956 1.615306 -1.359403 8 6 0 1.549943 -0.947602 -0.554032 9 1 0 1.363610 -0.672517 -1.601883 10 1 0 1.370356 -2.023674 -0.512713 11 6 0 2.995809 -0.636569 -0.187659 12 1 0 3.210360 -0.921144 0.842015 13 1 0 3.675916 -1.181814 -0.840667 14 1 0 3.207152 0.426531 -0.285051 15 6 0 -1.320294 -1.732445 -0.622050 16 1 0 -0.966414 -1.622237 -1.644102 17 1 0 -0.897179 -2.643217 -0.199355 18 1 0 -2.403935 -1.837437 -0.644578 19 8 0 -1.645570 0.647788 -0.265475 20 8 0 -1.179136 0.980841 -1.561896 21 8 0 0.933921 0.779931 1.023587 22 8 0 0.729982 2.086261 0.331513 23 1 0 -0.106173 2.359201 0.727586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088925 0.000000 3 H 1.088071 1.766653 0.000000 4 H 1.089596 1.769838 1.773216 0.000000 5 C 1.528904 2.157199 2.171073 2.156838 0.000000 6 C 2.499946 2.787804 2.704522 3.444734 1.521860 7 H 3.915207 4.748819 3.964836 4.355860 2.706295 8 C 3.789242 3.819325 4.141912 4.686675 2.664415 9 H 4.344373 4.553458 4.751206 5.102776 2.963274 10 H 3.856066 3.645376 4.423100 4.677621 2.871264 11 C 4.876727 4.799057 4.985854 5.883644 3.979799 12 H 4.808270 4.551202 4.828739 5.869740 4.234233 13 H 5.785830 5.639905 5.995550 6.754431 4.804061 14 H 5.224742 5.325354 5.152825 6.228151 4.304599 15 C 2.512598 2.751058 3.465221 2.745192 1.525009 16 H 3.469381 3.763066 4.314235 3.736225 2.174450 17 H 2.774523 2.565751 3.772434 3.114127 2.166895 18 H 2.717362 3.060190 3.720031 2.496889 2.141191 19 O 2.321528 3.289219 2.589569 2.530253 1.442241 20 O 3.621054 4.469194 3.899235 3.884352 2.348168 21 O 2.918498 3.293231 2.591397 3.906740 2.430558 22 O 3.792197 4.456157 3.357924 4.569227 3.108272 23 H 3.464878 4.275854 2.893031 4.095953 3.044373 6 7 8 9 10 6 C 0.000000 7 H 2.683030 0.000000 8 C 1.496189 3.364124 0.000000 9 H 2.109850 2.945039 1.099265 0.000000 10 H 2.123876 4.167042 1.091738 1.735501 0.000000 11 C 2.537358 4.300015 1.523646 2.159952 2.161439 12 H 2.814276 4.986117 2.169477 3.073261 2.537021 13 H 3.467622 5.032167 2.157956 2.487085 2.476265 14 H 2.814369 4.015636 2.169547 2.518055 3.070693 15 C 2.547784 3.530682 2.976385 3.047435 2.708573 16 H 2.810210 3.286984 2.824081 2.516498 2.627106 17 H 2.836989 4.433847 2.998218 3.310878 2.371443 18 H 3.471571 4.019125 4.053783 4.058062 3.781183 19 O 2.420583 1.871659 3.583272 3.547444 4.036539 20 O 2.805292 0.969236 3.490351 3.033274 4.077721 21 O 1.320795 2.891613 2.419243 3.031061 3.226592 22 O 2.338558 2.129053 3.265095 3.427879 4.244333 23 H 2.716215 2.246086 3.914104 4.096096 4.788327 11 12 13 14 15 11 C 0.000000 12 H 1.089607 0.000000 13 H 1.089154 1.765251 0.000000 14 H 1.088271 1.756848 1.764999 0.000000 15 C 4.474191 4.829961 5.031213 5.027178 0.000000 16 H 4.334971 4.910982 4.731882 4.843875 1.087183 17 H 4.379740 4.574042 4.843571 5.126035 1.089589 18 H 5.550503 5.879613 6.118241 6.061279 1.088948 19 O 4.816433 5.221890 5.656545 4.857803 2.428674 20 O 4.683450 5.353877 5.363653 4.601860 2.874918 21 O 2.779383 2.847594 3.852587 2.646697 3.755215 22 O 3.580128 3.931586 4.553333 3.044869 4.437953 23 H 4.408470 4.666170 5.413169 3.967212 4.476290 16 17 18 19 20 16 H 0.000000 17 H 1.770449 0.000000 18 H 1.764036 1.765735 0.000000 19 O 2.741328 3.375674 2.625867 0.000000 20 O 2.613048 3.881986 3.206913 1.417460 0.000000 21 O 4.061803 4.070191 4.557924 2.886680 3.345160 22 O 4.531420 5.029656 5.115622 2.840572 2.907177 23 H 4.713467 5.148699 4.977380 2.506960 2.879732 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.914029 0.964638 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574016 -0.472609 1.655708 2 1 0 -1.198867 -1.340404 2.196035 3 1 0 -1.292068 0.423769 2.204261 4 1 0 -2.660915 -0.533734 1.609499 5 6 0 -0.996405 -0.453040 0.240248 6 6 0 0.507665 -0.227170 0.293324 7 1 0 -0.422467 1.538550 -1.499924 8 6 0 1.501405 -1.028545 -0.486971 9 1 0 1.332142 -0.826121 -1.554097 10 1 0 1.282050 -2.091287 -0.367164 11 6 0 2.955332 -0.743549 -0.131484 12 1 0 3.152562 -0.957813 0.918485 13 1 0 3.619129 -1.360443 -0.735696 14 1 0 3.206308 0.300916 -0.305944 15 6 0 -1.395284 -1.711757 -0.522759 16 1 0 -1.030951 -1.691281 -1.546872 17 1 0 -1.008750 -2.603055 -0.029419 18 1 0 -2.481887 -1.778806 -0.547398 19 8 0 -1.635000 0.698712 -0.347734 20 8 0 -1.148202 0.916638 -1.661023 21 8 0 0.939176 0.833449 0.951644 22 8 0 0.787982 2.090821 0.162206 23 1 0 -0.040111 2.422770 0.529081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5956090 1.0818484 0.9401720 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2086482091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.1928840335 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.010600 -0.001375 0.008121 Ang= 1.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.166978560 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7653, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294795 0.000932094 -0.000829495 2 1 0.000198143 -0.000115752 -0.000343590 3 1 0.000125034 -0.000012593 -0.000181793 4 1 0.000101572 0.000046358 -0.000209323 5 6 0.002445151 -0.001750180 -0.000553998 6 6 -0.000688581 -0.001364312 -0.001485527 7 1 0.000614693 -0.001461831 0.001308058 8 6 -0.000542793 0.000629005 -0.000842505 9 1 -0.000018390 -0.000026829 0.000256975 10 1 -0.000221588 -0.000363843 0.000326757 11 6 -0.000643249 0.000240422 0.000489852 12 1 -0.000115154 -0.000027697 -0.000043193 13 1 -0.000392068 -0.000140142 -0.000166957 14 1 -0.000210529 0.000036844 -0.000028668 15 6 0.000589161 0.001218384 0.000410365 16 1 0.000306393 0.000358417 -0.000195590 17 1 0.000408040 0.000079098 0.000099408 18 1 0.000031009 0.000267441 0.000167927 19 8 -0.001241353 0.002012128 0.004093250 20 8 0.001095480 -0.001032589 -0.003091658 21 8 0.003131053 -0.023027531 0.014045917 22 8 -0.004574040 0.023519196 -0.014558298 23 1 -0.000103189 -0.000016090 0.001332085 ------------------------------------------------------------------- Cartesian Forces: Max 0.023519196 RMS 0.004792268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027348712 RMS 0.002947393 Search for a local minimum. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 DE= 2.46D-04 DEPred=-2.05D-04 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.91D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71287. Iteration 1 RMS(Cart)= 0.02315846 RMS(Int)= 0.00082219 Iteration 2 RMS(Cart)= 0.00082504 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00002 -0.00053 0.00000 -0.00053 2.05724 R2 2.05616 -0.00008 -0.00068 0.00000 -0.00068 2.05548 R3 2.05904 -0.00010 -0.00077 0.00000 -0.00077 2.05826 R4 2.88921 -0.00157 -0.00216 0.00000 -0.00216 2.88705 R5 2.87590 -0.00443 -0.00622 0.00000 -0.00622 2.86968 R6 2.88185 -0.00211 -0.00352 0.00000 -0.00352 2.87833 R7 2.72544 -0.00141 -0.00170 0.00000 -0.00170 2.72374 R8 2.82739 -0.00161 -0.00296 0.00000 -0.00296 2.82443 R9 2.49594 0.00036 0.00056 0.00000 0.00056 2.49650 R10 1.83159 -0.00024 -0.00010 0.00000 -0.00010 1.83149 R11 2.07731 -0.00025 -0.00087 0.00000 -0.00087 2.07644 R12 2.06308 0.00041 -0.00092 0.00000 -0.00092 2.06217 R13 2.87927 -0.00121 -0.00183 0.00000 -0.00183 2.87745 R14 2.05906 -0.00006 -0.00078 0.00000 -0.00078 2.05828 R15 2.05820 -0.00007 -0.00076 0.00000 -0.00076 2.05744 R16 2.05653 0.00000 -0.00089 0.00000 -0.00089 2.05564 R17 2.05448 0.00032 -0.00067 0.00000 -0.00067 2.05381 R18 2.05903 0.00013 -0.00076 0.00000 -0.00076 2.05826 R19 2.05781 -0.00006 -0.00075 0.00000 -0.00075 2.05707 R20 2.67861 0.00161 0.00582 0.00000 0.00582 2.68443 R21 2.82010 0.02735 0.00000 0.00000 0.00000 2.82010 R22 1.82290 0.00063 -0.00115 0.00000 -0.00115 1.82175 A1 1.89346 0.00031 0.00123 0.00000 0.00123 1.89469 A2 1.89652 0.00032 0.00074 0.00000 0.00074 1.89726 A3 1.91711 -0.00052 -0.00073 0.00000 -0.00073 1.91637 A4 1.90295 0.00022 0.00115 0.00000 0.00115 1.90410 A5 1.93724 -0.00013 -0.00133 0.00000 -0.00133 1.93591 A6 1.91592 -0.00017 -0.00098 0.00000 -0.00098 1.91494 A7 1.92089 0.00089 0.00044 0.00000 0.00044 1.92134 A8 1.93245 0.00020 0.00225 0.00000 0.00225 1.93471 A9 1.79300 0.00012 -0.00038 0.00000 -0.00038 1.79262 A10 1.98062 -0.00036 0.00018 0.00000 0.00018 1.98081 A11 1.91060 -0.00154 -0.00331 0.00000 -0.00331 1.90729 A12 1.91702 0.00071 0.00068 0.00000 0.00068 1.91770 A13 2.16366 -0.00059 0.00116 0.00000 0.00116 2.16482 A14 2.04817 -0.00198 -0.00079 0.00000 -0.00079 2.04739 A15 2.06355 0.00249 -0.00095 0.00000 -0.00095 2.06260 A16 1.88113 0.00025 0.00105 0.00000 0.00105 1.88218 A17 1.90785 0.00005 -0.00052 0.00000 -0.00052 1.90733 A18 1.99536 -0.00080 -0.00121 0.00000 -0.00121 1.99416 A19 1.82849 -0.00003 0.00173 0.00000 0.00173 1.83022 A20 1.91663 0.00025 -0.00070 0.00000 -0.00070 1.91593 A21 1.92645 0.00034 -0.00008 0.00000 -0.00008 1.92637 A22 1.93989 0.00000 -0.00049 0.00000 -0.00049 1.93940 A23 1.92431 -0.00057 -0.00149 0.00000 -0.00148 1.92283 A24 1.94141 -0.00018 -0.00059 0.00000 -0.00059 1.94082 A25 1.88902 0.00029 0.00073 0.00000 0.00073 1.88974 A26 1.87702 0.00015 0.00109 0.00000 0.00109 1.87811 A27 1.89032 0.00035 0.00088 0.00000 0.00088 1.89120 A28 1.94777 -0.00048 -0.00223 0.00000 -0.00223 1.94553 A29 1.93462 -0.00025 0.00031 0.00000 0.00031 1.93493 A30 1.89984 -0.00025 -0.00088 0.00000 -0.00088 1.89896 A31 1.89973 0.00027 0.00098 0.00000 0.00098 1.90071 A32 1.89045 0.00037 0.00129 0.00000 0.00129 1.89175 A33 1.89006 0.00038 0.00062 0.00000 0.00062 1.89068 A34 1.92670 -0.00841 -0.00847 0.00000 -0.00847 1.91823 A35 1.77399 -0.00241 -0.00650 0.00000 -0.00650 1.76749 A36 1.96040 -0.00236 -0.00222 0.00000 -0.00222 1.95817 A37 1.74744 -0.00135 -0.00268 0.00000 -0.00268 1.74476 D1 -1.15618 -0.00058 -0.00492 0.00000 -0.00492 -1.16111 D2 1.04772 -0.00024 -0.00271 0.00000 -0.00271 1.04501 D3 3.09362 0.00074 -0.00112 0.00000 -0.00112 3.09250 D4 0.93772 -0.00062 -0.00472 0.00000 -0.00472 0.93300 D5 -3.14157 -0.00028 -0.00250 0.00000 -0.00250 3.13911 D6 -1.09566 0.00070 -0.00091 0.00000 -0.00091 -1.09657 D7 3.04269 -0.00054 -0.00478 0.00000 -0.00478 3.03791 D8 -1.03659 -0.00020 -0.00257 0.00000 -0.00257 -1.03916 D9 1.00931 0.00078 -0.00097 0.00000 -0.00097 1.00834 D10 2.32824 0.00063 -0.02209 0.00000 -0.02209 2.30615 D11 -0.94998 0.00015 -0.02710 0.00000 -0.02710 -0.97708 D12 0.15178 -0.00007 -0.02555 0.00000 -0.02555 0.12623 D13 -3.12644 -0.00055 -0.03056 0.00000 -0.03056 3.12618 D14 -1.99660 0.00041 -0.02409 0.00000 -0.02409 -2.02068 D15 1.00836 -0.00007 -0.02909 0.00000 -0.02909 0.97927 D16 3.09503 -0.00013 0.00362 0.00000 0.00362 3.09864 D17 -1.06757 -0.00029 0.00355 0.00000 0.00355 -1.06402 D18 1.00948 -0.00013 0.00396 0.00000 0.00396 1.01344 D19 -1.01794 0.00094 0.00611 0.00000 0.00611 -1.01183 D20 1.10265 0.00077 0.00605 0.00000 0.00605 1.10869 D21 -3.10349 0.00094 0.00645 0.00000 0.00645 -3.09704 D22 1.12690 -0.00078 0.00244 0.00000 0.00244 1.12935 D23 -3.03569 -0.00095 0.00238 0.00000 0.00238 -3.03331 D24 -0.95864 -0.00078 0.00278 0.00000 0.00278 -0.95586 D25 3.08245 0.00031 -0.00597 0.00000 -0.00597 3.07648 D26 1.04172 -0.00010 -0.00486 0.00000 -0.00486 1.03686 D27 -1.14389 0.00093 -0.00327 0.00000 -0.00327 -1.14716 D28 1.14064 -0.00040 0.01710 0.00000 0.01710 1.15774 D29 -0.83727 -0.00052 0.01478 0.00000 0.01478 -0.82250 D30 -3.00648 -0.00043 0.01617 0.00000 0.01617 -2.99031 D31 -1.86320 0.00042 0.02213 0.00000 0.02213 -1.84107 D32 2.44207 0.00030 0.01981 0.00000 0.01981 2.46188 D33 0.27287 0.00039 0.02121 0.00000 0.02121 0.29407 D34 -1.36483 0.00205 0.02635 0.00000 0.02636 -1.33847 D35 1.64819 0.00137 0.02182 0.00000 0.02182 1.67001 D36 1.04626 -0.00003 0.00107 0.00000 0.00107 1.04734 D37 3.14103 -0.00005 0.00069 0.00000 0.00069 -3.14146 D38 -1.04476 -0.00011 0.00042 0.00000 0.00042 -1.04434 D39 -3.12033 -0.00007 0.00108 0.00000 0.00108 -3.11925 D40 -1.02556 -0.00010 0.00070 0.00000 0.00070 -1.02486 D41 1.07184 -0.00015 0.00043 0.00000 0.00043 1.07227 D42 -1.11299 0.00023 0.00272 0.00000 0.00273 -1.11026 D43 0.98178 0.00021 0.00234 0.00000 0.00234 0.98412 D44 3.07918 0.00016 0.00208 0.00000 0.00208 3.08125 D45 -1.61743 0.00280 0.07074 0.00000 0.07074 -1.54669 D46 1.70150 0.00164 0.07376 0.00000 0.07376 1.77526 Item Value Threshold Converged? Maximum Force 0.008408 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.089709 0.001800 NO RMS Displacement 0.023047 0.001200 NO Predicted change in Energy=-2.159190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512254 -0.675297 1.646294 2 1 0 -1.097295 -1.569732 2.107745 3 1 0 -1.252946 0.183607 2.261245 4 1 0 -2.596453 -0.772457 1.608874 5 6 0 -0.959534 -0.519375 0.230579 6 6 0 0.531700 -0.237031 0.281124 7 1 0 -0.433179 1.569864 -1.334330 8 6 0 1.546735 -0.949430 -0.553199 9 1 0 1.368770 -0.679424 -1.603343 10 1 0 1.362523 -2.023957 -0.505352 11 6 0 2.990552 -0.641987 -0.179806 12 1 0 3.197332 -0.922635 0.852099 13 1 0 3.671114 -1.193360 -0.826492 14 1 0 3.205720 0.419454 -0.281566 15 6 0 -1.320543 -1.724471 -0.628136 16 1 0 -0.969163 -1.604675 -1.649593 17 1 0 -0.895406 -2.637539 -0.213537 18 1 0 -2.403847 -1.829435 -0.647720 19 8 0 -1.649306 0.650550 -0.252079 20 8 0 -1.178639 0.988887 -1.548973 21 8 0 0.927659 0.804135 0.991388 22 8 0 0.682696 2.095146 0.284040 23 1 0 -0.111474 2.389581 0.744423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088643 0.000000 3 H 1.087714 1.766915 0.000000 4 H 1.089187 1.769745 1.773318 0.000000 5 C 1.527763 2.155454 2.168842 2.154821 0.000000 6 C 2.496701 2.786801 2.698662 3.440195 1.518569 7 H 3.884492 4.705954 3.939782 4.339202 2.662876 8 C 3.777610 3.802144 4.128327 4.676740 2.660948 9 H 4.342863 4.543820 4.749027 5.103919 2.968145 10 H 3.835728 3.617360 4.400917 4.659366 2.863094 11 C 4.859117 4.775363 4.964636 5.867796 3.973239 12 H 4.782481 4.520973 4.797337 5.844930 4.222374 13 H 5.766313 5.611517 5.972983 6.737252 4.797349 14 H 5.212907 5.308635 5.138211 6.217687 4.300352 15 C 2.512081 2.749332 3.463214 2.745631 1.523147 16 H 3.467212 3.759684 4.309656 3.736077 2.170948 17 H 2.773061 2.563068 3.769780 3.113402 2.165172 18 H 2.718359 3.060574 3.720079 2.499303 2.138623 19 O 2.319585 3.286813 2.586877 2.526892 1.441342 20 O 3.618085 4.463714 3.895094 3.883881 2.343004 21 O 2.927592 3.313901 2.598582 3.909770 2.427345 22 O 3.787994 4.463810 3.363039 4.553148 3.087960 23 H 3.488414 4.301936 2.910331 4.113500 3.073315 6 7 8 9 10 6 C 0.000000 7 H 2.608746 0.000000 8 C 1.494625 3.298040 0.000000 9 H 2.108937 2.894596 1.098807 0.000000 10 H 2.121772 4.102109 1.091253 1.735912 0.000000 11 C 2.534245 4.236407 1.522679 2.158249 2.160162 12 H 2.810989 4.916670 2.167960 3.071154 2.534188 13 H 3.463712 4.973784 2.155731 2.483630 2.474393 14 H 2.810334 3.958957 2.167916 2.515753 3.068830 15 C 2.543626 3.484074 2.971126 3.045579 2.702519 16 H 2.801911 3.234867 2.821554 2.514787 2.630939 17 H 2.836152 4.378593 2.988166 3.300343 2.357940 18 H 3.466401 3.988759 4.048511 4.058124 3.774076 19 O 2.414310 1.869591 3.586822 3.564201 4.035870 20 O 2.788798 0.969183 3.489456 3.045572 4.077239 21 O 1.321093 2.801283 2.417436 3.021284 3.229155 22 O 2.337062 2.034754 3.273680 3.425077 4.248802 23 H 2.743613 2.257575 3.947465 4.137864 4.818083 11 12 13 14 15 11 C 0.000000 12 H 1.089197 0.000000 13 H 1.088751 1.765058 0.000000 14 H 1.087800 1.756836 1.764853 0.000000 15 C 4.467472 4.821331 5.023750 5.020317 0.000000 16 H 4.332018 4.907476 4.730628 4.837173 1.086827 17 H 4.368528 4.563659 4.828507 5.115571 1.089186 18 H 5.543331 5.868982 6.110786 6.054652 1.088553 19 O 4.817070 5.213830 5.660108 4.860612 2.426979 20 O 4.681509 5.344922 5.366963 4.599258 2.868866 21 O 2.778218 2.855268 3.849834 2.637793 3.751149 22 O 3.610159 3.969016 4.580196 3.081153 4.408459 23 H 4.434768 4.683009 5.441802 3.992221 4.502354 16 17 18 19 20 16 H 0.000000 17 H 1.770453 0.000000 18 H 1.764252 1.765486 0.000000 19 O 2.738919 3.373630 2.622249 0.000000 20 O 2.603953 3.874865 3.202551 1.420540 0.000000 21 O 4.046613 4.076829 4.552065 2.865406 3.305157 22 O 4.489571 5.013611 5.079100 2.795088 2.836955 23 H 4.735084 5.177275 4.999313 2.526296 2.891444 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.911656 0.964028 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560638 -0.531004 1.647350 2 1 0 -1.176121 -1.409323 2.162952 3 1 0 -1.284436 0.353438 2.217083 4 1 0 -2.646633 -0.600488 1.601370 5 6 0 -0.987701 -0.469345 0.232429 6 6 0 0.510171 -0.225407 0.286514 7 1 0 -0.385377 1.514312 -1.438864 8 6 0 1.514324 -1.010611 -0.493894 9 1 0 1.355937 -0.794787 -1.559590 10 1 0 1.299614 -2.075377 -0.388989 11 6 0 2.961828 -0.722339 -0.119486 12 1 0 3.148926 -0.950588 0.928964 13 1 0 3.634026 -1.327248 -0.725797 14 1 0 3.207727 0.325518 -0.277091 15 6 0 -1.372460 -1.710122 -0.562813 16 1 0 -1.006268 -1.657058 -1.584714 17 1 0 -0.977759 -2.609925 -0.092824 18 1 0 -2.457982 -1.786424 -0.590543 19 8 0 -1.638963 0.690247 -0.323153 20 8 0 -1.144295 0.942829 -1.630609 21 8 0 0.926971 0.842530 0.943076 22 8 0 0.726257 2.098322 0.162206 23 1 0 -0.064559 2.439506 0.595279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5991265 1.0924257 0.9423577 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4902534204 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4745079637 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002955 -0.000368 0.002358 Ang= 0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.007645 0.001008 -0.005763 Ang= -1.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167280874 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085895 0.000456171 -0.000537216 2 1 0.000162472 -0.000264821 -0.000046090 3 1 0.000068114 0.000150029 0.000056304 4 1 -0.000171257 0.000030197 -0.000086242 5 6 0.000718127 -0.000847288 -0.000277963 6 6 -0.000160897 -0.000706803 -0.000623218 7 1 0.000442520 0.000598029 0.001592163 8 6 -0.000150342 0.000301968 -0.000447278 9 1 -0.000176848 -0.000026118 -0.000106220 10 1 -0.000247541 -0.000544603 0.000177993 11 6 -0.000443720 0.000114585 0.000243802 12 1 0.000028746 -0.000058199 0.000212245 13 1 -0.000056993 -0.000185881 -0.000222739 14 1 -0.000012206 0.000281173 -0.000024335 15 6 0.000439879 0.000765741 0.000272545 16 1 0.000187565 0.000222175 -0.000435924 17 1 0.000432984 -0.000227507 0.000135537 18 1 -0.000185797 0.000141477 0.000067588 19 8 -0.000334157 0.001418979 0.001348539 20 8 -0.000682859 -0.002226291 -0.002020002 21 8 0.004506234 -0.023458782 0.014172493 22 8 -0.003654796 0.023992486 -0.013873448 23 1 -0.000623334 0.000073283 0.000421465 ------------------------------------------------------------------- Cartesian Forces: Max 0.023992486 RMS 0.004778621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027895295 RMS 0.002772317 Search for a local minimum. Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 ITU= 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00323 0.00345 0.00439 0.00589 Eigenvalues --- 0.00676 0.01023 0.02510 0.03005 0.03857 Eigenvalues --- 0.04857 0.05301 0.05472 0.05486 0.05532 Eigenvalues --- 0.05564 0.05669 0.05776 0.06096 0.07894 Eigenvalues --- 0.08896 0.09731 0.13058 0.15856 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16031 0.16197 0.16574 0.18159 Eigenvalues --- 0.19521 0.21962 0.24036 0.27104 0.28714 Eigenvalues --- 0.28821 0.29099 0.29995 0.31846 0.32777 Eigenvalues --- 0.33382 0.33899 0.34170 0.34186 0.34209 Eigenvalues --- 0.34214 0.34273 0.34349 0.34399 0.34468 Eigenvalues --- 0.34727 0.36614 0.42103 0.49773 0.50787 Eigenvalues --- 0.52539 0.650301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20586063D-04 EMin= 2.47184464D-03 Quartic linear search produced a step of 0.00345. Iteration 1 RMS(Cart)= 0.01109047 RMS(Int)= 0.00006018 Iteration 2 RMS(Cart)= 0.00007673 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05724 0.00026 0.00000 0.00092 0.00092 2.05816 R2 2.05548 0.00016 0.00000 0.00071 0.00071 2.05619 R3 2.05826 0.00017 0.00000 0.00075 0.00075 2.05902 R4 2.88705 -0.00060 0.00000 -0.00065 -0.00065 2.88640 R5 2.86968 -0.00102 0.00001 -0.00172 -0.00171 2.86797 R6 2.87833 -0.00094 0.00000 -0.00145 -0.00145 2.87688 R7 2.72374 -0.00020 0.00000 0.00032 0.00032 2.72406 R8 2.82443 -0.00057 0.00000 -0.00052 -0.00051 2.82392 R9 2.49650 0.00094 0.00000 0.00156 0.00156 2.49807 R10 1.83149 0.00105 0.00000 0.00218 0.00218 1.83367 R11 2.07644 0.00012 0.00000 0.00069 0.00069 2.07713 R12 2.06217 0.00059 0.00000 0.00164 0.00164 2.06381 R13 2.87745 -0.00038 0.00000 -0.00015 -0.00015 2.87729 R14 2.05828 0.00022 0.00000 0.00087 0.00087 2.05916 R15 2.05744 0.00019 0.00000 0.00083 0.00083 2.05827 R16 2.05564 0.00027 0.00000 0.00096 0.00096 2.05661 R17 2.05381 0.00050 0.00000 0.00139 0.00139 2.05520 R18 2.05826 0.00041 0.00000 0.00123 0.00123 2.05950 R19 2.05707 0.00017 0.00000 0.00074 0.00075 2.05781 R20 2.68443 -0.00008 -0.00001 0.00098 0.00097 2.68541 R21 2.82010 0.02790 0.00000 0.00000 0.00000 2.82010 R22 1.82175 0.00074 0.00000 0.00177 0.00178 1.82352 A1 1.89469 0.00013 0.00000 0.00042 0.00042 1.89511 A2 1.89726 0.00013 0.00000 0.00033 0.00033 1.89759 A3 1.91637 -0.00022 0.00000 -0.00096 -0.00096 1.91541 A4 1.90410 0.00006 0.00000 0.00020 0.00020 1.90430 A5 1.93591 -0.00001 0.00000 0.00024 0.00024 1.93616 A6 1.91494 -0.00008 0.00000 -0.00022 -0.00022 1.91473 A7 1.92134 0.00027 0.00000 0.00261 0.00261 1.92395 A8 1.93471 0.00063 0.00000 0.00289 0.00289 1.93760 A9 1.79262 -0.00034 0.00000 -0.00033 -0.00033 1.79229 A10 1.98081 -0.00088 0.00000 -0.00404 -0.00404 1.97676 A11 1.90729 0.00046 0.00000 0.00045 0.00044 1.90773 A12 1.91770 -0.00008 0.00000 -0.00122 -0.00122 1.91647 A13 2.16482 -0.00142 0.00000 -0.00371 -0.00371 2.16111 A14 2.04739 0.00069 0.00000 0.00115 0.00115 2.04854 A15 2.06260 0.00073 0.00000 0.00205 0.00204 2.06464 A16 1.88218 0.00007 0.00000 0.00014 0.00014 1.88232 A17 1.90733 -0.00003 0.00000 -0.00104 -0.00104 1.90629 A18 1.99416 -0.00039 0.00000 -0.00123 -0.00123 1.99293 A19 1.83022 -0.00006 0.00000 0.00022 0.00022 1.83044 A20 1.91593 0.00021 0.00000 0.00127 0.00127 1.91720 A21 1.92637 0.00023 0.00000 0.00075 0.00075 1.92712 A22 1.93940 0.00005 0.00000 0.00042 0.00042 1.93982 A23 1.92283 -0.00031 0.00000 -0.00146 -0.00145 1.92137 A24 1.94082 -0.00003 0.00000 0.00004 0.00004 1.94086 A25 1.88974 0.00013 0.00000 0.00036 0.00036 1.89011 A26 1.87811 0.00003 0.00000 0.00024 0.00024 1.87834 A27 1.89120 0.00016 0.00000 0.00044 0.00044 1.89164 A28 1.94553 -0.00021 0.00000 -0.00107 -0.00107 1.94446 A29 1.93493 -0.00014 0.00000 -0.00036 -0.00037 1.93457 A30 1.89896 -0.00015 0.00000 -0.00029 -0.00029 1.89867 A31 1.90071 0.00012 0.00000 -0.00005 -0.00005 1.90066 A32 1.89175 0.00015 0.00000 0.00028 0.00028 1.89203 A33 1.89068 0.00024 0.00000 0.00159 0.00159 1.89227 A34 1.91823 -0.00296 0.00001 -0.00883 -0.00881 1.90941 A35 1.76749 -0.00256 0.00001 -0.01191 -0.01190 1.75559 A36 1.95817 -0.00021 0.00000 -0.00057 -0.00057 1.95761 A37 1.74476 -0.00030 0.00000 -0.00106 -0.00106 1.74370 D1 -1.16111 0.00029 0.00001 -0.00318 -0.00318 -1.16428 D2 1.04501 -0.00019 0.00000 -0.00436 -0.00435 1.04065 D3 3.09250 -0.00018 0.00000 -0.00465 -0.00465 3.08786 D4 0.93300 0.00030 0.00001 -0.00312 -0.00312 0.92988 D5 3.13911 -0.00018 0.00000 -0.00430 -0.00430 3.13482 D6 -1.09657 -0.00018 0.00000 -0.00459 -0.00459 -1.10117 D7 3.03791 0.00031 0.00001 -0.00286 -0.00286 3.03505 D8 -1.03916 -0.00016 0.00000 -0.00404 -0.00404 -1.04320 D9 1.00834 -0.00016 0.00000 -0.00433 -0.00433 1.00400 D10 2.30615 0.00009 0.00003 -0.00563 -0.00560 2.30055 D11 -0.97708 0.00015 0.00004 -0.00971 -0.00968 -0.98676 D12 0.12623 -0.00029 0.00004 -0.00848 -0.00844 0.11779 D13 3.12618 -0.00023 0.00004 -0.01256 -0.01252 3.11367 D14 -2.02068 0.00008 0.00003 -0.00441 -0.00437 -2.02506 D15 0.97927 0.00014 0.00004 -0.00849 -0.00845 0.97082 D16 3.09864 -0.00014 -0.00001 -0.01115 -0.01116 3.08749 D17 -1.06402 -0.00023 0.00000 -0.01221 -0.01221 -1.07623 D18 1.01344 -0.00010 -0.00001 -0.01065 -0.01066 1.00278 D19 -1.01183 0.00005 -0.00001 -0.00847 -0.00848 -1.02031 D20 1.10869 -0.00004 -0.00001 -0.00953 -0.00954 1.09916 D21 -3.09704 0.00009 -0.00001 -0.00797 -0.00799 -3.10502 D22 1.12935 -0.00003 0.00000 -0.01166 -0.01167 1.11768 D23 -3.03331 -0.00012 0.00000 -0.01272 -0.01272 -3.04603 D24 -0.95586 0.00001 0.00000 -0.01117 -0.01117 -0.96703 D25 3.07648 0.00019 0.00001 0.01243 0.01244 3.08892 D26 1.03686 -0.00015 0.00001 0.00942 0.00943 1.04629 D27 -1.14716 0.00070 0.00000 0.01505 0.01505 -1.13211 D28 1.15774 -0.00006 -0.00002 -0.00898 -0.00900 1.14874 D29 -0.82250 -0.00001 -0.00002 -0.00879 -0.00881 -0.83131 D30 -2.99031 0.00000 -0.00002 -0.00807 -0.00809 -2.99840 D31 -1.84107 -0.00012 -0.00003 -0.00479 -0.00482 -1.84589 D32 2.46188 -0.00007 -0.00003 -0.00460 -0.00463 2.45725 D33 0.29407 -0.00006 -0.00003 -0.00388 -0.00391 0.29016 D34 -1.33847 -0.00030 -0.00004 -0.00593 -0.00596 -1.34443 D35 1.67001 -0.00042 -0.00003 -0.01025 -0.01028 1.65973 D36 1.04734 -0.00002 0.00000 0.00039 0.00039 1.04772 D37 -3.14146 -0.00003 0.00000 0.00016 0.00016 -3.14130 D38 -1.04434 -0.00006 0.00000 -0.00022 -0.00022 -1.04456 D39 -3.11925 -0.00004 0.00000 0.00067 0.00066 -3.11858 D40 -1.02486 -0.00006 0.00000 0.00044 0.00044 -1.02442 D41 1.07227 -0.00009 0.00000 0.00005 0.00005 1.07232 D42 -1.11026 0.00013 0.00000 0.00210 0.00210 -1.10817 D43 0.98412 0.00012 0.00000 0.00187 0.00187 0.98599 D44 3.08125 0.00009 0.00000 0.00148 0.00148 3.08273 D45 -1.54669 -0.00032 -0.00010 -0.01885 -0.01895 -1.56564 D46 1.77526 -0.00006 -0.00010 0.01910 0.01900 1.79426 Item Value Threshold Converged? Maximum Force 0.002958 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.035443 0.001800 NO RMS Displacement 0.011105 0.001200 NO Predicted change in Energy=-6.049750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516508 -0.680086 1.647529 2 1 0 -1.104934 -1.578801 2.104825 3 1 0 -1.256311 0.175009 2.268053 4 1 0 -2.601259 -0.773959 1.606303 5 6 0 -0.959451 -0.518620 0.234510 6 6 0 0.530901 -0.236805 0.286865 7 1 0 -0.441523 1.568363 -1.327606 8 6 0 1.542834 -0.954050 -0.546588 9 1 0 1.358859 -0.693306 -1.598416 10 1 0 1.359951 -2.029162 -0.488107 11 6 0 2.987286 -0.640357 -0.181262 12 1 0 3.199356 -0.912752 0.852268 13 1 0 3.665665 -1.195950 -0.827369 14 1 0 3.199770 0.421203 -0.292427 15 6 0 -1.314313 -1.718496 -0.632676 16 1 0 -0.967605 -1.585919 -1.654933 17 1 0 -0.878819 -2.631853 -0.227861 18 1 0 -2.397265 -1.831460 -0.648836 19 8 0 -1.649293 0.652371 -0.245966 20 8 0 -1.178753 0.976832 -1.547011 21 8 0 0.927349 0.808752 0.991925 22 8 0 0.692517 2.094841 0.272282 23 1 0 -0.093697 2.404622 0.738185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089129 0.000000 3 H 1.088089 1.767882 0.000000 4 H 1.089585 1.770673 1.774073 0.000000 5 C 1.527418 2.154815 2.168995 2.154657 0.000000 6 C 2.497957 2.789603 2.699781 3.440912 1.517665 7 H 3.881049 4.703863 3.941329 4.331137 2.657809 8 C 3.774756 3.798812 4.127007 4.673422 2.657281 9 H 4.336366 4.535236 4.747911 5.095023 2.960522 10 H 3.828181 3.605798 4.393132 4.653308 2.860689 11 C 4.861092 4.780494 4.967099 5.868991 3.970442 12 H 4.788105 4.532045 4.800066 5.851065 4.222871 13 H 5.765947 5.612748 5.973860 6.736109 4.793543 14 H 5.217236 5.317642 5.145224 6.219769 4.296516 15 C 2.513665 2.749048 3.464527 2.749801 1.522381 16 H 3.468153 3.762272 4.309761 3.736812 2.170067 17 H 2.780851 2.569332 3.774991 3.127735 2.164727 18 H 2.715638 3.052312 3.719669 2.499115 2.138028 19 O 2.319137 3.286438 2.588938 2.524194 1.441513 20 O 3.614490 4.457870 3.899185 3.877135 2.336297 21 O 2.935796 3.327031 2.607394 3.915802 2.428087 22 O 3.804118 4.481595 3.386265 4.567119 3.092022 23 H 3.516635 4.331046 2.943355 4.140636 3.090074 6 7 8 9 10 6 C 0.000000 7 H 2.609742 0.000000 8 C 1.494354 3.303064 0.000000 9 H 2.109074 2.903422 1.099171 0.000000 10 H 2.121427 4.110018 1.092122 1.737037 0.000000 11 C 2.532947 4.236659 1.522599 2.159375 2.161284 12 H 2.810203 4.915667 2.168541 3.072692 2.535032 13 H 3.462401 4.976007 2.154939 2.483650 2.475006 14 H 2.809167 3.955577 2.168262 2.517278 3.070426 15 C 2.538854 3.471042 2.958898 3.021509 2.696127 16 H 2.799323 3.214561 2.816024 2.492466 2.641110 17 H 2.826395 4.363768 2.963277 3.262451 2.333036 18 H 3.463036 3.980509 4.037906 4.038015 3.765846 19 O 2.414081 1.862174 3.586173 3.562154 4.037920 20 O 2.785486 0.970338 3.483703 3.038335 4.074591 21 O 1.321919 2.798400 2.419363 3.025267 3.229767 22 O 2.337286 2.030484 3.269454 3.423052 4.246300 23 H 2.751536 2.255616 3.950893 4.143281 4.824451 11 12 13 14 15 11 C 0.000000 12 H 1.089659 0.000000 13 H 1.089190 1.766019 0.000000 14 H 1.088310 1.757773 1.765900 0.000000 15 C 4.457567 4.819491 5.011101 5.007098 0.000000 16 H 4.325154 4.909458 4.722724 4.822031 1.087563 17 H 4.349136 4.555601 4.803494 5.095116 1.089839 18 H 5.534504 5.866814 6.098759 6.043867 1.088948 19 O 4.813854 5.212018 5.657127 4.854793 2.425442 20 O 4.672949 5.338062 5.357914 4.588483 2.849417 21 O 2.778421 2.853962 3.850588 2.638873 3.748515 22 O 3.599025 3.958061 4.569261 3.066966 4.403164 23 H 4.428288 4.675702 5.435796 3.980332 4.513232 16 17 18 19 20 16 H 0.000000 17 H 1.771551 0.000000 18 H 1.765347 1.767350 0.000000 19 O 2.731269 3.373438 2.625107 0.000000 20 O 2.573699 3.853922 3.190297 1.421055 0.000000 21 O 4.041183 4.072823 4.551470 2.862851 3.303046 22 O 4.474166 5.006084 5.080458 2.798817 2.839264 23 H 4.734464 5.188038 5.017434 2.541420 2.904832 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.911471 0.964968 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568800 -0.531647 1.646247 2 1 0 -1.190944 -1.415938 2.157575 3 1 0 -1.289821 0.347972 2.222770 4 1 0 -2.655354 -0.594722 1.595088 5 6 0 -0.989724 -0.465027 0.234426 6 6 0 0.507900 -0.226063 0.292096 7 1 0 -0.388186 1.516307 -1.431832 8 6 0 1.507230 -1.018363 -0.486808 9 1 0 1.344339 -0.810353 -1.553755 10 1 0 1.290375 -2.082599 -0.372326 11 6 0 2.956133 -0.728995 -0.119041 12 1 0 3.146967 -0.950490 0.930663 13 1 0 3.624815 -1.339556 -0.724363 14 1 0 3.202800 0.317925 -0.284974 15 6 0 -1.370990 -1.699434 -0.570881 16 1 0 -1.007832 -1.633799 -1.593917 17 1 0 -0.969039 -2.601946 -0.110819 18 1 0 -2.456646 -1.780240 -0.595948 19 8 0 -1.636961 0.698163 -0.318777 20 8 0 -1.140671 0.936231 -1.628898 21 8 0 0.927927 0.844159 0.944531 22 8 0 0.741949 2.095288 0.152605 23 1 0 -0.039926 2.453888 0.589915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6014420 1.0934991 0.9434860 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.6918020475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6760546037 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000266 0.000385 0.001591 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167342593 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7653, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083984 0.000030245 -0.000251859 2 1 -0.000012376 0.000005910 -0.000032649 3 1 0.000033876 -0.000016055 -0.000100249 4 1 0.000106084 0.000024433 -0.000061424 5 6 0.000039183 -0.000381660 0.000105232 6 6 -0.000018336 -0.000007948 -0.000447971 7 1 0.000077347 -0.000021522 -0.000111325 8 6 0.000032131 0.000171044 -0.000222301 9 1 -0.000041749 -0.000071429 0.000182112 10 1 0.000033212 0.000012273 0.000105682 11 6 -0.000148111 0.000005455 0.000057303 12 1 -0.000048032 0.000018365 -0.000099932 13 1 -0.000087004 0.000026965 0.000021191 14 1 -0.000063480 -0.000055181 -0.000000589 15 6 -0.000009643 0.000044898 0.000157537 16 1 -0.000020364 0.000083562 0.000149048 17 1 -0.000005948 0.000076261 -0.000015098 18 1 0.000069972 -0.000008909 0.000024075 19 8 -0.000256361 -0.000103980 0.000811183 20 8 0.000299058 0.000214819 -0.000670109 21 8 0.004232285 -0.024020668 0.014092691 22 8 -0.004441480 0.024241293 -0.013661168 23 1 0.000145750 -0.000268170 -0.000031378 ------------------------------------------------------------------- Cartesian Forces: Max 0.024241293 RMS 0.004799832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027937133 RMS 0.002730790 Search for a local minimum. Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 DE= -6.17D-05 DEPred=-6.05D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 1.0607D-01 1.7911D-01 Trust test= 1.02D+00 RLast= 5.97D-02 DXMaxT set to 1.06D-01 ITU= 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00247 0.00314 0.00323 0.00426 0.00563 Eigenvalues --- 0.00665 0.01086 0.02584 0.02900 0.03861 Eigenvalues --- 0.04819 0.05302 0.05479 0.05484 0.05533 Eigenvalues --- 0.05572 0.05676 0.05774 0.06132 0.07953 Eigenvalues --- 0.08807 0.09716 0.13051 0.15805 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16045 0.16139 0.16595 0.18094 Eigenvalues --- 0.19968 0.21924 0.24143 0.26337 0.28663 Eigenvalues --- 0.28761 0.29096 0.29728 0.31981 0.32482 Eigenvalues --- 0.33223 0.33950 0.34171 0.34183 0.34207 Eigenvalues --- 0.34225 0.34273 0.34347 0.34401 0.34474 Eigenvalues --- 0.36211 0.39481 0.40938 0.49842 0.51595 Eigenvalues --- 0.52886 0.643751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.98164272D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00691 -0.00691 Iteration 1 RMS(Cart)= 0.01024249 RMS(Int)= 0.00005834 Iteration 2 RMS(Cart)= 0.00007668 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 -0.00002 0.00001 0.00023 0.00024 2.05840 R2 2.05619 -0.00006 0.00000 0.00011 0.00012 2.05631 R3 2.05902 -0.00011 0.00001 0.00001 0.00001 2.05903 R4 2.88640 -0.00050 0.00000 -0.00139 -0.00140 2.88501 R5 2.86797 -0.00039 -0.00001 -0.00072 -0.00073 2.86724 R6 2.87688 -0.00034 -0.00001 -0.00071 -0.00072 2.87617 R7 2.72406 0.00001 0.00000 0.00060 0.00060 2.72466 R8 2.82392 -0.00029 0.00000 -0.00036 -0.00036 2.82356 R9 2.49807 0.00016 0.00001 0.00039 0.00040 2.49847 R10 1.83367 0.00002 0.00002 0.00055 0.00056 1.83424 R11 2.07713 -0.00018 0.00000 -0.00023 -0.00023 2.07691 R12 2.06381 -0.00001 0.00001 0.00048 0.00049 2.06430 R13 2.87729 -0.00034 0.00000 -0.00080 -0.00080 2.87649 R14 2.05916 -0.00011 0.00001 0.00002 0.00003 2.05918 R15 2.05827 -0.00008 0.00001 0.00010 0.00011 2.05838 R16 2.05661 -0.00007 0.00001 0.00018 0.00019 2.05680 R17 2.05520 -0.00014 0.00001 0.00001 0.00002 2.05522 R18 2.05950 -0.00007 0.00001 0.00018 0.00019 2.05968 R19 2.05781 -0.00007 0.00001 0.00011 0.00012 2.05793 R20 2.68541 0.00088 0.00001 0.00179 0.00179 2.68720 R21 2.82010 0.02794 0.00000 0.00000 0.00000 2.82010 R22 1.82352 -0.00022 0.00001 0.00028 0.00029 1.82381 A1 1.89511 0.00006 0.00000 0.00025 0.00025 1.89536 A2 1.89759 0.00004 0.00000 0.00024 0.00024 1.89783 A3 1.91541 0.00001 -0.00001 0.00009 0.00008 1.91550 A4 1.90430 0.00008 0.00000 0.00019 0.00020 1.90450 A5 1.93616 -0.00011 0.00000 -0.00039 -0.00039 1.93577 A6 1.91473 -0.00007 0.00000 -0.00036 -0.00036 1.91437 A7 1.92395 -0.00002 0.00002 0.00029 0.00031 1.92426 A8 1.93760 -0.00007 0.00002 0.00034 0.00036 1.93796 A9 1.79229 0.00005 0.00000 0.00018 0.00018 1.79248 A10 1.97676 0.00012 -0.00003 0.00037 0.00034 1.97711 A11 1.90773 -0.00016 0.00000 -0.00209 -0.00208 1.90565 A12 1.91647 0.00007 -0.00001 0.00083 0.00082 1.91729 A13 2.16111 -0.00003 -0.00003 -0.00078 -0.00080 2.16030 A14 2.04854 -0.00025 0.00001 -0.00163 -0.00162 2.04691 A15 2.06464 0.00027 0.00001 0.00191 0.00193 2.06657 A16 1.88232 0.00001 0.00000 -0.00010 -0.00010 1.88222 A17 1.90629 0.00003 -0.00001 -0.00028 -0.00029 1.90600 A18 1.99293 -0.00013 -0.00001 -0.00076 -0.00077 1.99216 A19 1.83044 0.00000 0.00000 0.00015 0.00015 1.83059 A20 1.91720 0.00007 0.00001 0.00092 0.00093 1.91813 A21 1.92712 0.00003 0.00001 0.00015 0.00015 1.92727 A22 1.93982 -0.00002 0.00000 0.00007 0.00007 1.93990 A23 1.92137 -0.00005 -0.00001 -0.00031 -0.00032 1.92105 A24 1.94086 -0.00006 0.00000 -0.00023 -0.00023 1.94063 A25 1.89011 0.00004 0.00000 0.00022 0.00022 1.89033 A26 1.87834 0.00004 0.00000 0.00007 0.00007 1.87842 A27 1.89164 0.00005 0.00000 0.00021 0.00021 1.89185 A28 1.94446 -0.00015 -0.00001 -0.00074 -0.00075 1.94371 A29 1.93457 -0.00001 0.00000 -0.00018 -0.00018 1.93439 A30 1.89867 0.00003 0.00000 0.00036 0.00036 1.89903 A31 1.90066 0.00007 0.00000 0.00012 0.00012 1.90078 A32 1.89203 0.00006 0.00000 0.00011 0.00012 1.89214 A33 1.89227 0.00001 0.00001 0.00035 0.00036 1.89264 A34 1.90941 -0.00018 -0.00006 -0.00056 -0.00062 1.90879 A35 1.75559 0.00022 -0.00008 0.00127 0.00119 1.75678 A36 1.95761 -0.00045 0.00000 -0.00246 -0.00246 1.95514 A37 1.74370 -0.00037 -0.00001 -0.00204 -0.00205 1.74165 D1 -1.16428 -0.00009 -0.00002 -0.00446 -0.00449 -1.16877 D2 1.04065 -0.00001 -0.00003 -0.00350 -0.00353 1.03712 D3 3.08786 0.00007 -0.00003 -0.00229 -0.00232 3.08554 D4 0.92988 -0.00008 -0.00002 -0.00435 -0.00437 0.92551 D5 3.13482 0.00000 -0.00003 -0.00339 -0.00342 3.13140 D6 -1.10117 0.00008 -0.00003 -0.00217 -0.00220 -1.10337 D7 3.03505 -0.00010 -0.00002 -0.00459 -0.00461 3.03044 D8 -1.04320 -0.00002 -0.00003 -0.00363 -0.00366 -1.04686 D9 1.00400 0.00006 -0.00003 -0.00241 -0.00244 1.00156 D10 2.30055 0.00002 -0.00004 0.01115 0.01111 2.31165 D11 -0.98676 0.00006 -0.00007 0.00731 0.00724 -0.97952 D12 0.11779 0.00005 -0.00006 0.01018 0.01012 0.12791 D13 3.11367 0.00009 -0.00009 0.00634 0.00626 3.11992 D14 -2.02506 -0.00001 -0.00003 0.01039 0.01036 -2.01470 D15 0.97082 0.00003 -0.00006 0.00655 0.00649 0.97732 D16 3.08749 0.00001 -0.00008 -0.00619 -0.00627 3.08122 D17 -1.07623 -0.00001 -0.00008 -0.00667 -0.00675 -1.08298 D18 1.00278 0.00002 -0.00007 -0.00611 -0.00618 0.99660 D19 -1.02031 0.00002 -0.00006 -0.00524 -0.00530 -1.02562 D20 1.09916 0.00000 -0.00007 -0.00572 -0.00579 1.09337 D21 -3.10502 0.00002 -0.00006 -0.00516 -0.00522 -3.11024 D22 1.11768 -0.00005 -0.00008 -0.00707 -0.00715 1.11053 D23 -3.04603 -0.00007 -0.00009 -0.00755 -0.00764 -3.05367 D24 -0.96703 -0.00005 -0.00008 -0.00699 -0.00707 -0.97410 D25 3.08892 0.00001 0.00009 0.00198 0.00206 3.09098 D26 1.04629 0.00008 0.00007 0.00245 0.00251 1.04880 D27 -1.13211 -0.00001 0.00010 0.00284 0.00295 -1.12916 D28 1.14874 -0.00006 -0.00006 -0.01602 -0.01608 1.13266 D29 -0.83131 -0.00008 -0.00006 -0.01599 -0.01606 -0.84737 D30 -2.99840 -0.00005 -0.00006 -0.01542 -0.01547 -3.01387 D31 -1.84589 -0.00006 -0.00003 -0.01186 -0.01190 -1.85778 D32 2.45725 -0.00008 -0.00003 -0.01184 -0.01187 2.44538 D33 0.29016 -0.00004 -0.00003 -0.01126 -0.01129 0.27888 D34 -1.34443 -0.00011 -0.00004 -0.00456 -0.00460 -1.34903 D35 1.65973 -0.00009 -0.00007 -0.00839 -0.00846 1.65127 D36 1.04772 0.00000 0.00000 0.00057 0.00058 1.04830 D37 -3.14130 0.00000 0.00000 0.00069 0.00069 -3.14061 D38 -1.04456 0.00000 0.00000 0.00059 0.00059 -1.04397 D39 -3.11858 -0.00003 0.00000 0.00060 0.00060 -3.11798 D40 -1.02442 -0.00002 0.00000 0.00072 0.00072 -1.02370 D41 1.07232 -0.00002 0.00000 0.00062 0.00062 1.07294 D42 -1.10817 0.00003 0.00001 0.00140 0.00141 -1.10675 D43 0.98599 0.00004 0.00001 0.00152 0.00153 0.98752 D44 3.08273 0.00003 0.00001 0.00142 0.00143 3.08416 D45 -1.56564 0.00011 -0.00013 -0.00091 -0.00104 -1.56668 D46 1.79426 -0.00011 0.00013 -0.02036 -0.02022 1.77404 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.031959 0.001800 NO RMS Displacement 0.010248 0.001200 NO Predicted change in Energy=-9.818627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522177 -0.676698 1.646650 2 1 0 -1.118648 -1.578322 2.105689 3 1 0 -1.257943 0.176925 2.267605 4 1 0 -2.607422 -0.762667 1.601235 5 6 0 -0.959273 -0.519588 0.236258 6 6 0 0.531333 -0.242188 0.293566 7 1 0 -0.425294 1.561774 -1.331235 8 6 0 1.541786 -0.955075 -0.545063 9 1 0 1.349287 -0.697452 -1.596009 10 1 0 1.365279 -2.031319 -0.483102 11 6 0 2.985992 -0.632243 -0.188608 12 1 0 3.205854 -0.902260 0.843933 13 1 0 3.663739 -1.184397 -0.838409 14 1 0 3.191073 0.430628 -0.302124 15 6 0 -1.315051 -1.718854 -0.630730 16 1 0 -0.968903 -1.585333 -1.653067 17 1 0 -0.878864 -2.632317 -0.226636 18 1 0 -2.398071 -1.831866 -0.646276 19 8 0 -1.641457 0.654566 -0.248365 20 8 0 -1.165345 0.973013 -1.549906 21 8 0 0.926978 0.799197 1.005618 22 8 0 0.700688 2.087184 0.286634 23 1 0 -0.098803 2.387710 0.736028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089256 0.000000 3 H 1.088153 1.768194 0.000000 4 H 1.089593 1.770936 1.774255 0.000000 5 C 1.526679 2.154319 2.168110 2.153752 0.000000 6 C 2.497306 2.791322 2.697034 3.439867 1.517281 7 H 3.883517 4.706739 3.944966 4.331754 2.659743 8 C 3.777429 3.806945 4.126864 4.675419 2.656202 9 H 4.331348 4.535328 4.742330 5.087452 2.952675 10 H 3.835133 3.616206 4.395910 4.662220 2.864674 11 C 4.867621 4.796555 4.969781 5.874252 3.969675 12 H 4.800991 4.555262 4.808011 5.864058 4.226582 13 H 5.772954 5.629753 5.976912 6.742195 4.792611 14 H 5.219062 5.329835 5.144085 6.218462 4.291635 15 C 2.513056 2.747055 3.463753 2.750670 1.522001 16 H 3.466967 3.761744 4.308221 3.735238 2.169207 17 H 2.783432 2.570630 3.775815 3.134424 2.164339 18 H 2.712769 3.045409 3.718311 2.497662 2.138009 19 O 2.318960 3.286440 2.589465 2.522432 1.441830 20 O 3.614809 4.458123 3.900733 3.875805 2.336815 21 O 2.930451 3.323754 2.598790 3.909753 2.426736 22 O 3.798660 4.478268 3.377806 4.559981 3.090836 23 H 3.499403 4.318040 2.928635 4.119057 3.072874 6 7 8 9 10 6 C 0.000000 7 H 2.609481 0.000000 8 C 1.494162 3.289681 0.000000 9 H 2.108745 2.885021 1.099051 0.000000 10 H 2.121243 4.103145 1.092381 1.737245 0.000000 11 C 2.531795 4.213808 1.522173 2.159591 2.161216 12 H 2.809210 4.897760 2.168230 3.072800 2.534465 13 H 3.461372 4.950205 2.154374 2.483498 2.475164 14 H 2.807444 3.926407 2.167795 2.517712 3.070417 15 C 2.538504 3.470576 2.958415 3.012263 2.702518 16 H 2.800737 3.209887 2.815753 2.483062 2.648798 17 H 2.823470 4.360764 2.962108 3.253236 2.337339 18 H 3.462916 3.984697 4.037510 4.028844 3.772163 19 O 2.412234 1.864051 3.579387 3.548048 4.038508 20 O 2.784568 0.970636 3.472145 3.019263 4.070398 21 O 1.322133 2.805538 2.420758 3.030968 3.228037 22 O 2.335531 2.039948 3.264124 3.423335 4.242199 23 H 2.740293 2.249965 3.937885 4.129598 4.812238 11 12 13 14 15 11 C 0.000000 12 H 1.089674 0.000000 13 H 1.089246 1.766220 0.000000 14 H 1.088411 1.757912 1.766160 0.000000 15 C 4.458158 4.824940 5.011700 5.003340 0.000000 16 H 4.323682 4.912250 4.720784 4.816072 1.087575 17 H 4.351880 4.563347 4.806869 5.094283 1.089938 18 H 5.535043 5.872722 6.099318 6.039524 1.089011 19 O 4.803409 5.207039 5.645799 4.838014 2.426081 20 O 4.654415 5.324894 5.336731 4.563937 2.848411 21 O 2.777542 2.848575 3.850318 2.640485 3.747655 22 O 3.583819 3.939952 4.555068 3.048415 4.403486 23 H 4.414865 4.664366 5.421764 3.966259 4.495682 16 17 18 19 20 16 H 0.000000 17 H 1.771719 0.000000 18 H 1.765482 1.767713 0.000000 19 O 2.728125 3.374259 2.629285 0.000000 20 O 2.567950 3.851171 3.194292 1.422005 0.000000 21 O 4.043385 4.068759 4.550516 2.861861 3.307375 22 O 4.476311 5.003211 5.082478 2.797188 2.845406 23 H 4.716982 5.170676 5.000222 2.520436 2.892123 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.910047 0.965120 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581764 -0.506465 1.643943 2 1 0 -1.217082 -1.390859 2.164839 3 1 0 -1.295880 0.374879 2.214538 4 1 0 -2.668651 -0.557364 1.586525 5 6 0 -0.994085 -0.458164 0.235735 6 6 0 0.504532 -0.229668 0.299589 7 1 0 -0.364454 1.500512 -1.449906 8 6 0 1.500445 -1.028644 -0.476501 9 1 0 1.331872 -0.831200 -1.544449 10 1 0 1.284798 -2.092064 -0.350286 11 6 0 2.950165 -0.734377 -0.117708 12 1 0 3.145894 -0.946294 0.933087 13 1 0 3.616730 -1.349583 -0.720759 14 1 0 3.194603 0.311463 -0.294077 15 6 0 -1.380366 -1.696574 -0.560265 16 1 0 -1.015513 -1.639825 -1.583241 17 1 0 -0.982709 -2.597371 -0.092934 18 1 0 -2.466409 -1.772640 -0.586151 19 8 0 -1.627136 0.706125 -0.332200 20 8 0 -1.121939 0.925216 -1.643258 21 8 0 0.927167 0.840125 0.951478 22 8 0 0.756991 2.087348 0.149897 23 1 0 -0.037427 2.443183 0.566716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6033544 1.0932773 0.9464057 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.9279393502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.9121643123 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.39D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003269 0.001556 0.002715 Ang= 0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167353138 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7653, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056117 0.000062071 -0.000001762 2 1 -0.000049176 0.000094861 -0.000058057 3 1 -0.000015558 -0.000097823 -0.000058187 4 1 0.000107128 -0.000005771 -0.000003519 5 6 0.000282851 -0.000354546 0.000084469 6 6 -0.000056116 -0.000246606 -0.000353639 7 1 -0.000220678 -0.000245323 -0.000074345 8 6 -0.000035853 0.000177177 -0.000130264 9 1 0.000018932 -0.000097416 0.000153430 10 1 0.000035369 0.000085313 0.000060520 11 6 0.000040435 -0.000015919 0.000001432 12 1 -0.000040500 0.000033450 -0.000134168 13 1 -0.000058090 0.000068911 0.000070091 14 1 -0.000039200 -0.000113780 0.000011518 15 6 -0.000067748 0.000017356 0.000037032 16 1 -0.000035747 0.000009760 0.000155974 17 1 -0.000060179 0.000138588 -0.000026451 18 1 0.000106936 -0.000033272 0.000004700 19 8 -0.000251986 -0.000011821 0.000169856 20 8 0.000349005 0.000394344 -0.000171786 21 8 0.004200930 -0.023859720 0.013733683 22 8 -0.004440589 0.024028107 -0.013379171 23 1 0.000285952 -0.000027940 -0.000091359 ------------------------------------------------------------------- Cartesian Forces: Max 0.024028107 RMS 0.004744006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027832481 RMS 0.002717581 Search for a local minimum. Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 DE= -1.05D-05 DEPred=-9.82D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 1.7838D-01 1.5546D-01 Trust test= 1.07D+00 RLast= 5.18D-02 DXMaxT set to 1.55D-01 ITU= 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00183 0.00253 0.00323 0.00399 0.00567 Eigenvalues --- 0.00928 0.01136 0.02649 0.02716 0.03862 Eigenvalues --- 0.04861 0.05303 0.05482 0.05488 0.05544 Eigenvalues --- 0.05574 0.05681 0.05787 0.06174 0.07920 Eigenvalues --- 0.08768 0.09724 0.13053 0.15650 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16009 0.16054 0.16311 0.16600 0.18224 Eigenvalues --- 0.19671 0.21939 0.24305 0.25666 0.28630 Eigenvalues --- 0.28876 0.29094 0.29414 0.31983 0.33117 Eigenvalues --- 0.33670 0.34081 0.34179 0.34189 0.34208 Eigenvalues --- 0.34240 0.34274 0.34357 0.34413 0.34491 Eigenvalues --- 0.35542 0.38627 0.42471 0.49181 0.52124 Eigenvalues --- 0.53559 0.643271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.66412488D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14745 -0.06372 -0.08373 Iteration 1 RMS(Cart)= 0.01541798 RMS(Int)= 0.00008440 Iteration 2 RMS(Cart)= 0.00012536 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 -0.00012 0.00011 -0.00017 -0.00006 2.05834 R2 2.05631 -0.00011 0.00008 -0.00022 -0.00015 2.05616 R3 2.05903 -0.00011 0.00007 -0.00026 -0.00019 2.05884 R4 2.88501 -0.00011 -0.00026 -0.00141 -0.00167 2.88333 R5 2.86724 -0.00008 -0.00025 -0.00017 -0.00042 2.86682 R6 2.87617 -0.00019 -0.00023 -0.00102 -0.00125 2.87492 R7 2.72466 0.00020 0.00012 0.00100 0.00112 2.72578 R8 2.82356 -0.00014 -0.00010 -0.00054 -0.00063 2.82292 R9 2.49847 0.00027 0.00019 0.00064 0.00083 2.49930 R10 1.83424 -0.00033 0.00027 -0.00034 -0.00008 1.83416 R11 2.07691 -0.00017 0.00002 -0.00067 -0.00065 2.07625 R12 2.06430 -0.00009 0.00021 0.00025 0.00046 2.06476 R13 2.87649 -0.00011 -0.00013 -0.00093 -0.00107 2.87543 R14 2.05918 -0.00014 0.00008 -0.00036 -0.00029 2.05890 R15 2.05838 -0.00011 0.00009 -0.00022 -0.00014 2.05824 R16 2.05680 -0.00012 0.00011 -0.00014 -0.00003 2.05677 R17 2.05522 -0.00016 0.00012 -0.00036 -0.00024 2.05498 R18 2.05968 -0.00015 0.00013 -0.00023 -0.00010 2.05958 R19 2.05793 -0.00010 0.00008 -0.00018 -0.00010 2.05784 R20 2.68720 0.00030 0.00035 0.00072 0.00106 2.68826 R21 2.82010 0.02783 0.00000 0.00000 0.00000 2.82010 R22 1.82381 -0.00029 0.00019 -0.00035 -0.00015 1.82366 A1 1.89536 0.00000 0.00007 0.00004 0.00011 1.89547 A2 1.89783 0.00000 0.00006 0.00001 0.00007 1.89791 A3 1.91550 -0.00001 -0.00007 -0.00007 -0.00014 1.91536 A4 1.90450 0.00001 0.00005 0.00019 0.00023 1.90473 A5 1.93577 0.00001 -0.00004 0.00005 0.00001 1.93578 A6 1.91437 -0.00001 -0.00007 -0.00022 -0.00029 1.91408 A7 1.92426 0.00005 0.00026 0.00089 0.00116 1.92542 A8 1.93796 -0.00006 0.00030 -0.00024 0.00006 1.93802 A9 1.79248 -0.00003 0.00000 -0.00055 -0.00056 1.79192 A10 1.97711 0.00003 -0.00029 0.00012 -0.00017 1.97694 A11 1.90565 -0.00003 -0.00027 -0.00099 -0.00126 1.90439 A12 1.91729 0.00004 0.00002 0.00069 0.00070 1.91800 A13 2.16030 0.00003 -0.00043 -0.00101 -0.00144 2.15886 A14 2.04691 0.00003 -0.00014 -0.00057 -0.00071 2.04620 A15 2.06657 -0.00007 0.00046 0.00147 0.00192 2.06849 A16 1.88222 0.00003 0.00000 0.00019 0.00019 1.88241 A17 1.90600 -0.00002 -0.00013 -0.00065 -0.00078 1.90522 A18 1.99216 -0.00001 -0.00022 -0.00057 -0.00079 1.99137 A19 1.83059 0.00000 0.00004 -0.00005 -0.00001 1.83058 A20 1.91813 0.00000 0.00024 0.00113 0.00137 1.91950 A21 1.92727 0.00000 0.00009 0.00000 0.00009 1.92736 A22 1.93990 -0.00002 0.00005 0.00000 0.00004 1.93994 A23 1.92105 0.00003 -0.00017 0.00016 0.00000 1.92105 A24 1.94063 -0.00003 -0.00003 -0.00033 -0.00036 1.94027 A25 1.89033 0.00000 0.00006 0.00017 0.00023 1.89056 A26 1.87842 0.00001 0.00003 -0.00009 -0.00006 1.87836 A27 1.89185 0.00000 0.00007 0.00009 0.00016 1.89201 A28 1.94371 -0.00005 -0.00020 -0.00062 -0.00083 1.94289 A29 1.93439 -0.00004 -0.00006 -0.00067 -0.00073 1.93366 A30 1.89903 0.00006 0.00003 0.00089 0.00092 1.89995 A31 1.90078 0.00004 0.00001 0.00009 0.00010 1.90088 A32 1.89214 0.00001 0.00004 0.00017 0.00021 1.89236 A33 1.89264 -0.00002 0.00019 0.00019 0.00038 1.89302 A34 1.90879 0.00010 -0.00083 0.00054 -0.00029 1.90850 A35 1.75678 0.00000 -0.00082 0.00043 -0.00039 1.75639 A36 1.95514 -0.00007 -0.00041 -0.00215 -0.00256 1.95258 A37 1.74165 0.00005 -0.00039 -0.00083 -0.00122 1.74043 D1 -1.16877 -0.00003 -0.00093 -0.00397 -0.00490 -1.17366 D2 1.03712 0.00000 -0.00089 -0.00332 -0.00420 1.03292 D3 3.08554 0.00000 -0.00073 -0.00293 -0.00366 3.08188 D4 0.92551 -0.00003 -0.00091 -0.00393 -0.00484 0.92067 D5 3.13140 0.00000 -0.00086 -0.00328 -0.00414 3.12726 D6 -1.10337 0.00000 -0.00071 -0.00289 -0.00360 -1.10697 D7 3.03044 -0.00001 -0.00092 -0.00381 -0.00473 3.02571 D8 -1.04686 0.00002 -0.00088 -0.00315 -0.00403 -1.05089 D9 1.00156 0.00002 -0.00072 -0.00277 -0.00349 0.99807 D10 2.31165 0.00001 0.00117 0.00833 0.00950 2.32115 D11 -0.97952 0.00002 0.00026 0.00758 0.00784 -0.97168 D12 0.12791 0.00002 0.00079 0.00785 0.00864 0.13655 D13 3.11992 0.00003 -0.00013 0.00710 0.00698 3.12690 D14 -2.01470 -0.00002 0.00116 0.00761 0.00877 -2.00593 D15 0.97732 -0.00001 0.00025 0.00686 0.00711 0.98442 D16 3.08122 -0.00002 -0.00186 -0.00723 -0.00909 3.07213 D17 -1.08298 -0.00004 -0.00202 -0.00801 -0.01003 -1.09301 D18 0.99660 -0.00004 -0.00180 -0.00763 -0.00943 0.98716 D19 -1.02562 0.00002 -0.00149 -0.00614 -0.00763 -1.03325 D20 1.09337 0.00001 -0.00165 -0.00692 -0.00857 1.08480 D21 -3.11024 0.00000 -0.00144 -0.00653 -0.00797 -3.11822 D22 1.11053 0.00003 -0.00203 -0.00682 -0.00885 1.10168 D23 -3.05367 0.00001 -0.00219 -0.00760 -0.00979 -3.06346 D24 -0.97410 0.00001 -0.00198 -0.00722 -0.00920 -0.98329 D25 3.09098 -0.00002 0.00135 -0.00650 -0.00515 3.08583 D26 1.04880 -0.00006 0.00116 -0.00681 -0.00565 1.04315 D27 -1.12916 -0.00009 0.00169 -0.00676 -0.00506 -1.13422 D28 1.13266 -0.00003 -0.00312 -0.02116 -0.02429 1.10837 D29 -0.84737 -0.00004 -0.00311 -0.02088 -0.02398 -0.87135 D30 -3.01387 -0.00002 -0.00296 -0.01996 -0.02292 -3.03679 D31 -1.85778 -0.00005 -0.00216 -0.02023 -0.02239 -1.88018 D32 2.44538 -0.00006 -0.00214 -0.01995 -0.02209 2.42329 D33 0.27888 -0.00004 -0.00199 -0.01903 -0.02103 0.25785 D34 -1.34903 -0.00012 -0.00118 -0.01556 -0.01674 -1.36577 D35 1.65127 -0.00010 -0.00211 -0.01648 -0.01859 1.63267 D36 1.04830 -0.00002 0.00012 0.00036 0.00048 1.04878 D37 -3.14061 -0.00002 0.00012 0.00068 0.00080 -3.13981 D38 -1.04397 -0.00001 0.00007 0.00069 0.00076 -1.04321 D39 -3.11798 0.00000 0.00014 0.00105 0.00119 -3.11678 D40 -1.02370 0.00001 0.00014 0.00137 0.00151 -1.02219 D41 1.07294 0.00002 0.00010 0.00138 0.00147 1.07441 D42 -1.10675 0.00001 0.00038 0.00165 0.00203 -1.10472 D43 0.98752 0.00001 0.00038 0.00196 0.00234 0.98987 D44 3.08416 0.00002 0.00033 0.00198 0.00231 3.08647 D45 -1.56668 0.00010 -0.00174 0.00361 0.00187 -1.56481 D46 1.77404 0.00015 -0.00139 0.02266 0.02127 1.79531 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.052192 0.001800 NO RMS Displacement 0.015455 0.001200 NO Predicted change in Energy=-8.798753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533106 -0.676199 1.643207 2 1 0 -1.138204 -1.580444 2.104513 3 1 0 -1.266498 0.175724 2.265345 4 1 0 -2.618524 -0.754888 1.591573 5 6 0 -0.961791 -0.523417 0.236685 6 6 0 0.528934 -0.249335 0.300528 7 1 0 -0.408267 1.557790 -1.323261 8 6 0 1.538821 -0.959226 -0.540723 9 1 0 1.333879 -0.713930 -1.591906 10 1 0 1.373614 -2.036739 -0.466604 11 6 0 2.981892 -0.618407 -0.199135 12 1 0 3.213182 -0.877598 0.833524 13 1 0 3.659989 -1.168393 -0.850285 14 1 0 3.174282 0.445689 -0.322786 15 6 0 -1.315842 -1.722642 -0.629908 16 1 0 -0.970983 -1.587201 -1.652292 17 1 0 -0.876032 -2.634667 -0.226641 18 1 0 -2.398464 -1.839053 -0.644444 19 8 0 -1.637728 0.652854 -0.253290 20 8 0 -1.148077 0.971951 -1.550255 21 8 0 0.923443 0.787925 1.020012 22 8 0 0.721423 2.076585 0.295027 23 1 0 -0.071184 2.394036 0.744800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089225 0.000000 3 H 1.088075 1.768177 0.000000 4 H 1.089491 1.770875 1.774255 0.000000 5 C 1.525793 2.153418 2.167280 2.152687 0.000000 6 C 2.497400 2.793843 2.695321 3.439313 1.517057 7 H 3.880193 4.704355 3.940148 4.327814 2.659181 8 C 3.779733 3.814399 4.126977 4.676746 2.654685 9 H 4.322844 4.530513 4.736225 5.075205 2.941112 10 H 3.840754 3.623268 4.396444 4.670803 2.870345 11 C 4.876758 4.817416 4.975251 5.881320 3.968829 12 H 4.819066 4.587370 4.819453 5.882048 4.232265 13 H 5.781695 5.650068 5.981979 6.749325 4.791488 14 H 5.223338 5.347385 5.147021 6.217938 4.284772 15 C 2.511832 2.743872 3.462473 2.751092 1.521340 16 H 3.464998 3.760530 4.306171 3.732264 2.167938 17 H 2.786337 2.571847 3.776341 3.142570 2.163193 18 H 2.708213 3.035110 3.715850 2.494717 2.138063 19 O 2.318195 3.285785 2.590172 2.519369 1.442421 20 O 3.614255 4.457818 3.899590 3.874954 2.337515 21 O 2.926886 3.322002 2.592582 3.905443 2.426381 22 O 3.805037 4.484006 3.383379 4.566565 3.097841 23 H 3.517199 4.334032 2.943083 4.137836 3.092392 6 7 8 9 10 6 C 0.000000 7 H 2.603986 0.000000 8 C 1.493827 3.277024 0.000000 9 H 2.108338 2.875406 1.098707 0.000000 10 H 2.120563 4.102390 1.092622 1.737155 0.000000 11 C 2.530391 4.182425 1.521609 2.159834 2.160964 12 H 2.807843 4.868032 2.167649 3.072666 2.533368 13 H 3.460136 4.920010 2.153819 2.483410 2.475631 14 H 2.805252 3.882316 2.167029 2.518425 3.070104 15 C 2.537626 3.473567 2.956325 2.993987 2.712655 16 H 2.802346 3.211834 2.815858 2.465490 2.665535 17 H 2.818093 4.358679 2.955887 3.230617 2.340087 18 H 3.462634 3.995024 4.035724 4.011729 3.781439 19 O 2.411449 1.864221 3.573777 3.534182 4.043216 20 O 2.780163 0.970594 3.459482 3.000672 4.072522 21 O 1.322574 2.803047 2.422214 3.040747 3.223571 22 O 2.333877 2.040638 3.253115 3.423827 4.233777 23 H 2.746804 2.256061 3.935613 4.134471 4.815258 11 12 13 14 15 11 C 0.000000 12 H 1.089523 0.000000 13 H 1.089172 1.766186 0.000000 14 H 1.088395 1.757741 1.766190 0.000000 15 C 4.458186 4.834024 5.011452 4.995717 0.000000 16 H 4.321511 4.918339 4.718530 4.804524 1.087446 17 H 4.353119 4.575250 4.807742 5.089487 1.089884 18 H 5.535026 5.882122 6.098935 6.031501 1.088960 19 O 4.791652 5.201421 5.633751 4.816969 2.426609 20 O 4.627246 5.303189 5.309287 4.523982 2.852369 21 O 2.775122 2.837543 3.848880 2.643200 3.746942 22 O 3.552027 3.902055 4.525128 3.009655 4.409090 23 H 4.391708 4.636650 5.399709 3.933045 4.515089 16 17 18 19 20 16 H 0.000000 17 H 1.771633 0.000000 18 H 1.765471 1.767869 0.000000 19 O 2.723894 3.374713 2.634639 0.000000 20 O 2.567300 3.851448 3.207133 1.422567 0.000000 21 O 4.046144 4.062806 4.550438 2.863414 3.306256 22 O 4.481028 5.001989 5.093969 2.809494 2.849616 23 H 4.733490 5.184528 5.026457 2.545969 2.906768 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.909088 0.965038 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604699 -0.475491 1.636938 2 1 0 -1.260091 -1.362559 2.166811 3 1 0 -1.308600 0.404558 2.204166 4 1 0 -2.691633 -0.508008 1.569795 5 6 0 -1.004160 -0.447016 0.234587 6 6 0 0.496535 -0.237413 0.308351 7 1 0 -0.328609 1.493362 -1.453550 8 6 0 1.485562 -1.049346 -0.462435 9 1 0 1.309376 -0.868596 -1.531755 10 1 0 1.268904 -2.110449 -0.317725 11 6 0 2.937289 -0.751765 -0.117140 12 1 0 3.139439 -0.948851 0.935168 13 1 0 3.599343 -1.376010 -0.715722 14 1 0 3.181269 0.291286 -0.309808 15 6 0 -1.399898 -1.686165 -0.554323 16 1 0 -1.032568 -1.637956 -1.576714 17 1 0 -1.009862 -2.587067 -0.080935 18 1 0 -2.486406 -1.753823 -0.581818 19 8 0 -1.616256 0.721958 -0.348009 20 8 0 -1.091266 0.927507 -1.654084 21 8 0 0.927479 0.828265 0.962430 22 8 0 0.797786 2.071301 0.146896 23 1 0 0.013734 2.455044 0.558359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6061598 1.0930217 0.9486876 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0828551741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0670590502 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002460 0.002270 0.006081 Ang= 0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167358347 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050365 -0.000002926 0.000322794 2 1 -0.000069446 0.000058867 -0.000006960 3 1 -0.000048542 -0.000083045 -0.000028974 4 1 0.000044094 -0.000022929 0.000027077 5 6 0.000207991 0.000194251 0.000027700 6 6 -0.000187989 -0.000195857 -0.000074788 7 1 -0.000218507 -0.000219187 -0.000130734 8 6 -0.000079349 0.000144796 -0.000014337 9 1 0.000072276 -0.000072859 0.000065476 10 1 0.000041929 0.000071994 -0.000007239 11 6 0.000197330 -0.000025263 -0.000039627 12 1 -0.000006499 0.000019326 -0.000079258 13 1 -0.000000069 0.000060755 0.000056580 14 1 0.000014544 -0.000083576 0.000008771 15 6 -0.000064263 -0.000061669 -0.000111915 16 1 -0.000025081 -0.000044436 0.000045539 17 1 -0.000102487 0.000055599 -0.000050793 18 1 0.000084502 -0.000028612 -0.000000461 19 8 0.000060495 -0.000059431 -0.000087923 20 8 0.000193946 0.000322032 0.000076066 21 8 0.003812540 -0.024084036 0.013576055 22 8 -0.004122761 0.024074674 -0.013451824 23 1 0.000245711 -0.000018468 -0.000121225 ------------------------------------------------------------------- Cartesian Forces: Max 0.024084036 RMS 0.004750628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027891349 RMS 0.002723525 Search for a local minimum. Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 DE= -5.21D-06 DEPred=-8.80D-06 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 2.6145D-01 2.2514D-01 Trust test= 5.92D-01 RLast= 7.50D-02 DXMaxT set to 2.25D-01 ITU= 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00191 0.00253 0.00323 0.00392 0.00555 Eigenvalues --- 0.00915 0.01113 0.02595 0.02708 0.03860 Eigenvalues --- 0.04845 0.05333 0.05488 0.05501 0.05545 Eigenvalues --- 0.05574 0.05685 0.05786 0.06175 0.08140 Eigenvalues --- 0.08802 0.09743 0.13051 0.15715 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16013 0.16091 0.16254 0.16763 0.18237 Eigenvalues --- 0.19940 0.22070 0.24384 0.26654 0.28877 Eigenvalues --- 0.28993 0.29203 0.30723 0.32305 0.33093 Eigenvalues --- 0.33858 0.34166 0.34183 0.34210 0.34222 Eigenvalues --- 0.34269 0.34333 0.34388 0.34505 0.35142 Eigenvalues --- 0.35446 0.39323 0.42090 0.48825 0.52174 Eigenvalues --- 0.53716 0.656311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.61766419D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93002 -0.03981 0.06355 0.04625 Iteration 1 RMS(Cart)= 0.00201801 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 -0.00008 -0.00006 -0.00013 -0.00020 2.05814 R2 2.05616 -0.00009 -0.00004 -0.00022 -0.00025 2.05591 R3 2.05884 -0.00004 -0.00002 -0.00010 -0.00012 2.05872 R4 2.88333 0.00034 0.00030 0.00064 0.00094 2.88427 R5 2.86682 -0.00003 0.00019 -0.00024 -0.00005 2.86677 R6 2.87492 0.00015 0.00023 0.00012 0.00036 2.87527 R7 2.72578 0.00007 -0.00016 0.00026 0.00010 2.72588 R8 2.82292 0.00011 0.00011 0.00012 0.00023 2.82315 R9 2.49930 -0.00004 -0.00017 0.00015 -0.00002 2.49928 R10 1.83416 -0.00033 -0.00016 -0.00039 -0.00054 1.83361 R11 2.07625 -0.00009 0.00004 -0.00031 -0.00028 2.07598 R12 2.06476 -0.00008 -0.00016 0.00000 -0.00017 2.06459 R13 2.87543 0.00018 0.00017 0.00029 0.00046 2.87589 R14 2.05890 -0.00008 -0.00002 -0.00019 -0.00022 2.05868 R15 2.05824 -0.00006 -0.00004 -0.00014 -0.00018 2.05806 R16 2.05677 -0.00008 -0.00006 -0.00014 -0.00020 2.05656 R17 2.05498 -0.00006 -0.00005 -0.00008 -0.00013 2.05485 R18 2.05958 -0.00011 -0.00007 -0.00019 -0.00026 2.05932 R19 2.05784 -0.00008 -0.00004 -0.00018 -0.00022 2.05762 R20 2.68826 0.00007 -0.00032 0.00029 -0.00002 2.68824 R21 2.82010 0.02789 0.00000 0.00000 0.00000 2.82010 R22 1.82366 -0.00026 -0.00010 -0.00041 -0.00051 1.82315 A1 1.89547 -0.00003 -0.00005 0.00004 -0.00001 1.89546 A2 1.89791 -0.00005 -0.00005 -0.00035 -0.00039 1.89752 A3 1.91536 0.00005 0.00004 0.00021 0.00025 1.91561 A4 1.90473 -0.00003 -0.00005 -0.00009 -0.00014 1.90459 A5 1.93578 0.00004 0.00003 0.00026 0.00029 1.93607 A6 1.91408 0.00001 0.00007 -0.00008 -0.00002 1.91407 A7 1.92542 -0.00001 -0.00024 0.00041 0.00018 1.92559 A8 1.93802 -0.00004 -0.00018 0.00016 -0.00002 1.93800 A9 1.79192 0.00005 0.00003 -0.00003 0.00000 1.79192 A10 1.97694 0.00009 0.00016 0.00021 0.00037 1.97731 A11 1.90439 -0.00006 0.00030 -0.00027 0.00002 1.90442 A12 1.91800 -0.00004 -0.00008 -0.00052 -0.00060 1.91740 A13 2.15886 0.00037 0.00036 0.00057 0.00093 2.15979 A14 2.04620 -0.00026 0.00018 -0.00081 -0.00063 2.04557 A15 2.06849 -0.00011 -0.00044 -0.00009 -0.00053 2.06796 A16 1.88241 0.00001 -0.00001 0.00050 0.00049 1.88290 A17 1.90522 -0.00004 0.00013 -0.00034 -0.00021 1.90501 A18 1.99137 0.00015 0.00020 0.00046 0.00066 1.99203 A19 1.83058 0.00001 -0.00003 -0.00026 -0.00029 1.83029 A20 1.91950 -0.00008 -0.00026 0.00000 -0.00026 1.91923 A21 1.92736 -0.00006 -0.00006 -0.00039 -0.00045 1.92691 A22 1.93994 0.00000 -0.00003 0.00001 -0.00002 1.93992 A23 1.92105 0.00007 0.00010 0.00024 0.00035 1.92139 A24 1.94027 0.00003 0.00005 0.00008 0.00012 1.94039 A25 1.89056 -0.00003 -0.00006 -0.00008 -0.00014 1.89043 A26 1.87836 -0.00002 -0.00002 -0.00009 -0.00011 1.87825 A27 1.89201 -0.00005 -0.00005 -0.00017 -0.00022 1.89178 A28 1.94289 0.00004 0.00019 0.00008 0.00027 1.94316 A29 1.93366 0.00005 0.00009 0.00018 0.00027 1.93393 A30 1.89995 0.00002 -0.00009 0.00013 0.00004 1.89998 A31 1.90088 -0.00004 -0.00002 -0.00004 -0.00006 1.90082 A32 1.89236 -0.00003 -0.00004 -0.00006 -0.00010 1.89226 A33 1.89302 -0.00006 -0.00014 -0.00031 -0.00045 1.89257 A34 1.90850 0.00025 0.00050 0.00033 0.00083 1.90933 A35 1.75639 0.00010 0.00045 -0.00050 -0.00005 1.75634 A36 1.95258 -0.00020 0.00048 -0.00112 -0.00064 1.95194 A37 1.74043 0.00010 0.00036 0.00014 0.00050 1.74093 D1 -1.17366 -0.00006 0.00098 -0.00107 -0.00009 -1.17375 D2 1.03292 0.00003 0.00088 -0.00037 0.00051 1.03343 D3 3.08188 -0.00001 0.00073 -0.00092 -0.00019 3.08169 D4 0.92067 -0.00004 0.00096 -0.00071 0.00025 0.92092 D5 3.12726 0.00005 0.00086 -0.00002 0.00085 3.12810 D6 -1.10697 0.00001 0.00071 -0.00056 0.00014 -1.10683 D7 3.02571 -0.00003 0.00097 -0.00072 0.00025 3.02596 D8 -1.05089 0.00005 0.00087 -0.00002 0.00085 -1.05004 D9 0.99807 0.00001 0.00071 -0.00057 0.00014 0.99821 D10 2.32115 0.00001 -0.00163 0.00116 -0.00047 2.32069 D11 -0.97168 -0.00003 -0.00090 -0.00137 -0.00226 -0.97394 D12 0.13655 0.00000 -0.00133 0.00047 -0.00086 0.13569 D13 3.12690 -0.00004 -0.00060 -0.00206 -0.00265 3.12425 D14 -2.00593 0.00003 -0.00155 0.00119 -0.00036 -2.00629 D15 0.98442 -0.00001 -0.00082 -0.00133 -0.00215 0.98227 D16 3.07213 0.00000 0.00184 -0.00106 0.00078 3.07291 D17 -1.09301 0.00002 0.00201 -0.00093 0.00107 -1.09193 D18 0.98716 -0.00001 0.00183 -0.00112 0.00071 0.98787 D19 -1.03325 0.00003 0.00151 -0.00023 0.00128 -1.03197 D20 1.08480 0.00005 0.00168 -0.00010 0.00157 1.08637 D21 -3.11822 0.00002 0.00150 -0.00029 0.00121 -3.11700 D22 1.10168 -0.00001 0.00194 -0.00081 0.00113 1.10281 D23 -3.06346 0.00001 0.00211 -0.00069 0.00142 -3.06204 D24 -0.98329 -0.00002 0.00194 -0.00088 0.00106 -0.98223 D25 3.08583 0.00003 -0.00044 0.00312 0.00267 3.08851 D26 1.04315 0.00004 -0.00032 0.00278 0.00246 1.04561 D27 -1.13422 -0.00001 -0.00067 0.00305 0.00238 -1.13184 D28 1.10837 -0.00003 0.00388 -0.00655 -0.00267 1.10570 D29 -0.87135 -0.00004 0.00385 -0.00633 -0.00248 -0.87383 D30 -3.03679 -0.00003 0.00368 -0.00588 -0.00220 -3.03899 D31 -1.88018 0.00002 0.00310 -0.00394 -0.00085 -1.88102 D32 2.42329 0.00002 0.00306 -0.00372 -0.00066 2.42264 D33 0.25785 0.00002 0.00289 -0.00327 -0.00038 0.25747 D34 -1.36577 0.00007 0.00195 -0.00156 0.00039 -1.36538 D35 1.63267 0.00008 0.00271 -0.00388 -0.00117 1.63150 D36 1.04878 -0.00002 -0.00012 0.00001 -0.00010 1.04868 D37 -3.13981 -0.00002 -0.00014 0.00008 -0.00006 -3.13987 D38 -1.04321 -0.00001 -0.00011 0.00007 -0.00003 -1.04324 D39 -3.11678 0.00004 -0.00018 0.00098 0.00080 -3.11598 D40 -1.02219 0.00004 -0.00021 0.00105 0.00084 -1.02135 D41 1.07441 0.00005 -0.00017 0.00104 0.00087 1.07528 D42 -1.10472 -0.00003 -0.00039 0.00043 0.00003 -1.10469 D43 0.98987 -0.00002 -0.00042 0.00049 0.00008 0.98994 D44 3.08647 -0.00002 -0.00039 0.00049 0.00010 3.08658 D45 -1.56481 0.00006 0.00086 0.00090 0.00176 -1.56305 D46 1.79531 0.00009 -0.00015 0.00340 0.00325 1.79856 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.006446 0.001800 NO RMS Displacement 0.002018 0.001200 NO Predicted change in Energy=-1.619205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533562 -0.677255 1.644044 2 1 0 -1.139544 -1.582077 2.104730 3 1 0 -1.266959 0.173811 2.267123 4 1 0 -2.618933 -0.755491 1.592094 5 6 0 -0.961697 -0.523450 0.237319 6 6 0 0.529163 -0.250322 0.301440 7 1 0 -0.408362 1.555996 -1.324486 8 6 0 1.539802 -0.959775 -0.539494 9 1 0 1.334392 -0.716471 -1.590896 10 1 0 1.376020 -2.037317 -0.463943 11 6 0 2.983083 -0.617344 -0.199309 12 1 0 3.215324 -0.875224 0.833345 13 1 0 3.661378 -1.167224 -0.850186 14 1 0 3.174588 0.446665 -0.324121 15 6 0 -1.317073 -1.721421 -0.630797 16 1 0 -0.971373 -1.585824 -1.652803 17 1 0 -0.879444 -2.634622 -0.228190 18 1 0 -2.399746 -1.836143 -0.646209 19 8 0 -1.636962 0.653645 -0.251761 20 8 0 -1.150156 0.972512 -1.549838 21 8 0 0.923282 0.787771 1.019911 22 8 0 0.721223 2.075105 0.292585 23 1 0 -0.069686 2.394873 0.743129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089121 0.000000 3 H 1.087942 1.767979 0.000000 4 H 1.089426 1.770489 1.774007 0.000000 5 C 1.526290 2.153960 2.167825 2.153065 0.000000 6 C 2.497938 2.794640 2.696267 3.439694 1.517029 7 H 3.881450 4.705491 3.943004 4.328513 2.658854 8 C 3.780638 3.815505 4.127957 4.677657 2.655432 9 H 4.323371 4.530704 4.737504 5.075601 2.941369 10 H 3.841750 3.624001 4.396948 4.672260 2.872017 11 C 4.878690 4.820307 4.977155 5.883094 3.969981 12 H 4.821653 4.591398 4.821520 5.884606 4.233969 13 H 5.783481 5.652653 5.983686 6.751041 4.792696 14 H 5.225280 5.350407 5.149402 6.219481 4.285463 15 C 2.512380 2.744821 3.462998 2.751201 1.521529 16 H 3.465653 3.761296 4.306914 3.732728 2.168246 17 H 2.786470 2.572551 3.776778 3.141718 2.163449 18 H 2.708977 3.036499 3.716265 2.495166 2.138169 19 O 2.318634 3.286173 2.590738 2.519867 1.442476 20 O 3.615192 4.458913 3.901380 3.874924 2.338236 21 O 2.927785 3.323893 2.594155 3.905936 2.425881 22 O 3.806045 4.485677 3.386235 4.567016 3.096411 23 H 3.520306 4.337590 2.947735 4.140555 3.093241 6 7 8 9 10 6 C 0.000000 7 H 2.604875 0.000000 8 C 1.493949 3.277295 0.000000 9 H 2.108701 2.876156 1.098561 0.000000 10 H 2.120455 4.103224 1.092534 1.736776 0.000000 11 C 2.531240 4.182264 1.521855 2.159750 2.160789 12 H 2.808715 4.868076 2.167765 3.072466 2.533073 13 H 3.460884 4.919723 2.154216 2.483283 2.475704 14 H 2.806313 3.881865 2.167253 2.518715 3.069946 15 C 2.538067 3.471083 2.958069 2.993656 2.716685 16 H 2.802541 3.208707 2.817338 2.464986 2.669735 17 H 2.819497 4.357184 2.958846 3.230687 2.345094 18 H 3.462857 3.991525 4.037258 4.011220 3.785512 19 O 2.411491 1.863983 3.574598 3.535456 4.045289 20 O 2.782565 0.970306 3.462716 3.004551 4.076739 21 O 1.322561 2.803505 2.421933 3.041064 3.223030 22 O 2.333361 2.039695 3.251603 3.422919 4.232388 23 H 2.747867 2.256867 3.935637 4.135163 4.815746 11 12 13 14 15 11 C 0.000000 12 H 1.089409 0.000000 13 H 1.089079 1.765929 0.000000 14 H 1.088287 1.757492 1.765884 0.000000 15 C 4.460550 4.837600 5.014004 4.996965 0.000000 16 H 4.322999 4.920804 4.720360 4.804727 1.087377 17 H 4.357678 4.581425 4.812400 5.093006 1.089747 18 H 5.537151 5.885699 6.101335 6.032260 1.088844 19 O 4.791971 5.201882 5.634367 4.816544 2.426301 20 O 4.629820 5.305761 5.312141 4.525738 2.851275 21 O 2.775541 2.837924 3.849212 2.644079 3.747008 22 O 3.550669 3.900948 4.523619 3.008512 4.406913 23 H 4.391018 4.636050 5.398891 3.931902 4.515254 16 17 18 19 20 16 H 0.000000 17 H 1.771426 0.000000 18 H 1.765259 1.767379 0.000000 19 O 2.724179 3.374477 2.633719 0.000000 20 O 2.566641 3.851163 3.204148 1.422555 0.000000 21 O 4.045623 4.064523 4.550099 2.861816 3.307096 22 O 4.477925 5.001486 5.091133 2.806759 2.848208 23 H 4.732809 5.186038 5.026026 2.545199 2.906583 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.909285 0.964769 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605174 -0.479560 1.636762 2 1 0 -1.261325 -1.368031 2.164563 3 1 0 -1.309380 0.398797 2.206511 4 1 0 -2.692021 -0.511769 1.569114 5 6 0 -1.003906 -0.447592 0.234259 6 6 0 0.496823 -0.238729 0.308868 7 1 0 -0.328852 1.493926 -1.452251 8 6 0 1.486866 -1.048713 -0.462899 9 1 0 1.310187 -0.868162 -1.532022 10 1 0 1.271821 -2.110104 -0.318557 11 6 0 2.938802 -0.749904 -0.118462 12 1 0 3.141905 -0.947472 0.933454 13 1 0 3.601247 -1.372872 -0.717771 14 1 0 3.181708 0.293401 -0.310503 15 6 0 -1.400540 -1.684276 -0.558422 16 1 0 -1.032281 -1.634107 -1.580312 17 1 0 -1.012577 -2.587015 -0.087152 18 1 0 -2.486989 -1.750496 -0.587126 19 8 0 -1.615503 0.723091 -0.345556 20 8 0 -1.093266 0.930798 -1.652380 21 8 0 0.927140 0.826708 0.963726 22 8 0 0.797193 2.069623 0.148046 23 1 0 0.014811 2.454782 0.560732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6067268 1.0924141 0.9484440 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0494510445 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0336596121 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000844 -0.000035 -0.000101 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167360045 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008056 0.000007224 0.000069719 2 1 0.000000937 0.000004736 -0.000014088 3 1 -0.000000378 0.000000514 -0.000012892 4 1 0.000001965 -0.000007573 -0.000009444 5 6 0.000062232 0.000043019 -0.000041323 6 6 -0.000095899 -0.000097915 -0.000124607 7 1 -0.000026376 -0.000024758 -0.000049932 8 6 -0.000036643 0.000045263 0.000016528 9 1 0.000024323 -0.000016788 0.000000947 10 1 -0.000001190 -0.000022431 -0.000006910 11 6 0.000023742 0.000004424 0.000005645 12 1 -0.000000702 0.000000365 -0.000004394 13 1 -0.000012774 0.000002400 -0.000000965 14 1 0.000001471 -0.000003449 -0.000000640 15 6 0.000013201 -0.000031077 -0.000010431 16 1 -0.000000956 -0.000011982 0.000019887 17 1 -0.000010320 -0.000007453 -0.000001706 18 1 0.000004083 -0.000002514 0.000002585 19 8 -0.000042265 -0.000029313 0.000005420 20 8 0.000060729 0.000058525 0.000078080 21 8 0.003797482 -0.023921587 0.013646816 22 8 -0.003781176 0.024007867 -0.013574335 23 1 0.000026571 0.000002503 0.000006038 ------------------------------------------------------------------- Cartesian Forces: Max 0.024007867 RMS 0.004736402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027832852 RMS 0.002716285 Search for a local minimum. Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 13 DE= -1.70D-06 DEPred=-1.62D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-03 DXNew= 3.7864D-01 2.9306D-02 Trust test= 1.05D+00 RLast= 9.77D-03 DXMaxT set to 2.25D-01 ITU= 1 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00215 0.00252 0.00322 0.00386 0.00528 Eigenvalues --- 0.00976 0.01171 0.02583 0.02744 0.03831 Eigenvalues --- 0.04931 0.05276 0.05488 0.05497 0.05542 Eigenvalues --- 0.05572 0.05667 0.05773 0.06140 0.08332 Eigenvalues --- 0.08870 0.09677 0.13019 0.15772 0.15961 Eigenvalues --- 0.15978 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16014 0.16081 0.16275 0.17348 0.18433 Eigenvalues --- 0.20122 0.22101 0.24002 0.26739 0.28473 Eigenvalues --- 0.29001 0.29244 0.29930 0.32254 0.33015 Eigenvalues --- 0.33851 0.34167 0.34182 0.34210 0.34223 Eigenvalues --- 0.34270 0.34334 0.34386 0.34560 0.34889 Eigenvalues --- 0.35526 0.40327 0.42124 0.46985 0.52230 Eigenvalues --- 0.52832 0.673711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.46064996D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89151 0.15799 -0.17602 0.10089 0.02564 Iteration 1 RMS(Cart)= 0.00126913 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00001 -0.00004 0.00000 -0.00003 2.05811 R2 2.05591 -0.00001 -0.00001 -0.00003 -0.00004 2.05587 R3 2.05872 0.00000 -0.00002 0.00001 -0.00001 2.05871 R4 2.88427 0.00003 0.00001 0.00020 0.00020 2.88447 R5 2.86677 -0.00005 0.00012 -0.00036 -0.00024 2.86653 R6 2.87527 0.00004 0.00003 0.00012 0.00014 2.87542 R7 2.72588 0.00000 -0.00004 -0.00006 -0.00010 2.72578 R8 2.82315 -0.00001 0.00000 -0.00003 -0.00003 2.82312 R9 2.49928 0.00013 -0.00005 0.00019 0.00015 2.49942 R10 1.83361 -0.00005 -0.00007 -0.00003 -0.00010 1.83351 R11 2.07598 -0.00001 0.00001 -0.00004 -0.00004 2.07594 R12 2.06459 0.00002 -0.00006 0.00010 0.00003 2.06462 R13 2.87589 0.00001 0.00000 0.00009 0.00009 2.87598 R14 2.05868 0.00000 -0.00002 0.00000 -0.00002 2.05867 R15 2.05806 -0.00001 -0.00002 -0.00001 -0.00004 2.05803 R16 2.05656 0.00000 -0.00003 0.00000 -0.00002 2.05654 R17 2.05485 -0.00002 -0.00004 -0.00001 -0.00004 2.05480 R18 2.05932 0.00000 -0.00003 0.00002 -0.00001 2.05931 R19 2.05762 0.00000 -0.00002 -0.00001 -0.00003 2.05759 R20 2.68824 -0.00001 -0.00020 0.00018 -0.00001 2.68823 R21 2.82010 0.02783 0.00000 0.00000 0.00000 2.82010 R22 1.82315 -0.00002 -0.00003 -0.00005 -0.00009 1.82306 A1 1.89546 0.00001 -0.00004 0.00015 0.00012 1.89558 A2 1.89752 0.00001 0.00001 -0.00002 -0.00002 1.89750 A3 1.91561 -0.00001 -0.00002 -0.00002 -0.00004 1.91557 A4 1.90459 0.00001 0.00000 0.00006 0.00006 1.90465 A5 1.93607 -0.00001 0.00001 -0.00005 -0.00004 1.93603 A6 1.91407 -0.00001 0.00004 -0.00013 -0.00009 1.91398 A7 1.92559 0.00001 -0.00007 -0.00003 -0.00009 1.92550 A8 1.93800 -0.00001 -0.00011 0.00006 -0.00006 1.93794 A9 1.79192 -0.00002 -0.00004 -0.00004 -0.00009 1.79184 A10 1.97731 -0.00002 0.00001 -0.00009 -0.00008 1.97723 A11 1.90442 0.00000 0.00019 -0.00006 0.00013 1.90454 A12 1.91740 0.00003 0.00003 0.00017 0.00020 1.91760 A13 2.15979 0.00001 0.00002 0.00020 0.00022 2.16002 A14 2.04557 0.00003 0.00021 -0.00009 0.00012 2.04569 A15 2.06796 -0.00003 -0.00014 0.00001 -0.00013 2.06783 A16 1.88290 0.00002 -0.00004 0.00029 0.00025 1.88316 A17 1.90501 0.00000 0.00005 -0.00004 0.00000 1.90502 A18 1.99203 0.00000 0.00002 0.00006 0.00008 1.99211 A19 1.83029 0.00000 0.00001 -0.00010 -0.00009 1.83020 A20 1.91923 -0.00001 -0.00005 -0.00009 -0.00015 1.91909 A21 1.92691 0.00000 0.00001 -0.00012 -0.00011 1.92680 A22 1.93992 0.00000 -0.00002 0.00003 0.00001 1.93993 A23 1.92139 -0.00001 0.00004 -0.00013 -0.00009 1.92130 A24 1.94039 0.00001 0.00000 0.00006 0.00006 1.94045 A25 1.89043 0.00001 -0.00001 0.00002 0.00001 1.89043 A26 1.87825 0.00000 -0.00001 0.00003 0.00003 1.87828 A27 1.89178 0.00000 -0.00001 -0.00001 -0.00001 1.89177 A28 1.94316 0.00001 0.00005 0.00002 0.00007 1.94323 A29 1.93393 0.00001 -0.00003 0.00017 0.00013 1.93406 A30 1.89998 0.00000 0.00000 -0.00008 -0.00007 1.89991 A31 1.90082 -0.00001 0.00000 -0.00003 -0.00004 1.90078 A32 1.89226 0.00000 0.00000 0.00001 0.00001 1.89227 A33 1.89257 -0.00001 -0.00002 -0.00009 -0.00011 1.89246 A34 1.90933 0.00001 0.00020 -0.00023 -0.00003 1.90930 A35 1.75634 0.00007 0.00014 0.00011 0.00025 1.75659 A36 1.95194 0.00002 0.00027 -0.00026 0.00001 1.95195 A37 1.74093 0.00000 0.00017 -0.00022 -0.00004 1.74088 D1 -1.17375 0.00000 0.00042 0.00047 0.00088 -1.17287 D2 1.03343 -0.00001 0.00030 0.00037 0.00067 1.03410 D3 3.08169 0.00001 0.00025 0.00057 0.00083 3.08251 D4 0.92092 0.00001 0.00037 0.00062 0.00099 0.92191 D5 3.12810 -0.00001 0.00025 0.00052 0.00077 3.12887 D6 -1.10683 0.00001 0.00020 0.00072 0.00093 -1.10590 D7 3.02596 0.00001 0.00040 0.00058 0.00098 3.02694 D8 -1.05004 -0.00001 0.00028 0.00049 0.00076 -1.04928 D9 0.99821 0.00001 0.00023 0.00069 0.00092 0.99913 D10 2.32069 0.00000 -0.00074 -0.00068 -0.00142 2.31926 D11 -0.97394 0.00001 -0.00003 0.00023 0.00020 -0.97374 D12 0.13569 0.00001 -0.00054 -0.00067 -0.00121 0.13448 D13 3.12425 0.00002 0.00016 0.00025 0.00041 3.12465 D14 -2.00629 -0.00002 -0.00073 -0.00078 -0.00150 -2.00779 D15 0.98227 -0.00001 -0.00002 0.00013 0.00011 0.98238 D16 3.07291 0.00000 0.00054 0.00058 0.00112 3.07403 D17 -1.09193 0.00000 0.00055 0.00066 0.00121 -1.09072 D18 0.98787 0.00000 0.00051 0.00060 0.00111 0.98898 D19 -1.03197 0.00000 0.00037 0.00052 0.00089 -1.03108 D20 1.08637 0.00000 0.00038 0.00060 0.00098 1.08736 D21 -3.11700 0.00000 0.00034 0.00054 0.00088 -3.11613 D22 1.10281 0.00001 0.00064 0.00050 0.00114 1.10395 D23 -3.06204 0.00001 0.00065 0.00058 0.00124 -3.06080 D24 -0.98223 0.00001 0.00061 0.00052 0.00113 -0.98110 D25 3.08851 -0.00002 -0.00112 -0.00011 -0.00124 3.08727 D26 1.04561 -0.00002 -0.00111 -0.00004 -0.00114 1.04447 D27 -1.13184 -0.00003 -0.00127 0.00000 -0.00126 -1.13310 D28 1.10570 0.00002 0.00135 0.00061 0.00196 1.10766 D29 -0.87383 0.00001 0.00134 0.00060 0.00194 -0.87189 D30 -3.03899 0.00001 0.00127 0.00075 0.00202 -3.03698 D31 -1.88102 0.00000 0.00061 -0.00031 0.00030 -1.88072 D32 2.42264 -0.00001 0.00060 -0.00032 0.00028 2.42292 D33 0.25747 -0.00001 0.00053 -0.00017 0.00036 0.25783 D34 -1.36538 -0.00002 -0.00014 -0.00056 -0.00070 -1.36608 D35 1.63150 0.00000 0.00054 0.00032 0.00086 1.63236 D36 1.04868 0.00000 -0.00005 0.00010 0.00006 1.04874 D37 -3.13987 -0.00001 -0.00005 0.00006 0.00002 -3.13986 D38 -1.04324 -0.00001 -0.00003 0.00001 -0.00002 -1.04326 D39 -3.11598 0.00001 -0.00012 0.00046 0.00034 -3.11565 D40 -1.02135 0.00001 -0.00012 0.00041 0.00029 -1.02106 D41 1.07528 0.00001 -0.00010 0.00036 0.00026 1.07554 D42 -1.10469 0.00000 -0.00014 0.00021 0.00008 -1.10461 D43 0.98994 0.00000 -0.00013 0.00017 0.00003 0.98998 D44 3.08658 -0.00001 -0.00012 0.00011 0.00000 3.08657 D45 -1.56305 0.00000 0.00052 -0.00017 0.00035 -1.56269 D46 1.79856 0.00004 0.00277 0.00101 0.00378 1.80234 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004561 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-2.733319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532873 -0.677525 1.644002 2 1 0 -1.137420 -1.581671 2.104746 3 1 0 -1.267129 0.174146 2.266585 4 1 0 -2.618152 -0.757285 1.592541 5 6 0 -0.961900 -0.523436 0.236828 6 6 0 0.528736 -0.249606 0.300176 7 1 0 -0.409804 1.557165 -1.323707 8 6 0 1.539690 -0.959606 -0.539888 9 1 0 1.335494 -0.716396 -1.591529 10 1 0 1.375300 -2.037080 -0.464415 11 6 0 2.982954 -0.618037 -0.198552 12 1 0 3.214250 -0.876103 0.834257 13 1 0 3.661340 -1.168349 -0.848938 14 1 0 3.175265 0.445831 -0.323215 15 6 0 -1.317020 -1.721822 -0.630952 16 1 0 -0.971087 -1.586691 -1.652915 17 1 0 -0.879608 -2.634936 -0.227924 18 1 0 -2.399677 -1.836527 -0.646551 19 8 0 -1.638136 0.653244 -0.251750 20 8 0 -1.151155 0.973357 -1.549447 21 8 0 0.922911 0.788564 1.018648 22 8 0 0.720780 2.075894 0.291336 23 1 0 -0.068000 2.397287 0.744350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089104 0.000000 3 H 1.087922 1.768024 0.000000 4 H 1.089422 1.770462 1.774024 0.000000 5 C 1.526398 2.154016 2.167879 2.153094 0.000000 6 C 2.497842 2.794091 2.696565 3.439600 1.516902 7 H 3.881033 4.704891 3.941820 4.328738 2.658755 8 C 3.780156 3.814180 4.127943 4.677161 2.655463 9 H 4.324083 4.530612 4.738328 5.076543 2.942472 10 H 3.840739 3.622395 4.396625 4.670824 2.871474 11 C 4.877626 4.817806 4.976712 5.882159 3.969935 12 H 4.819782 4.587919 4.820513 5.882689 4.233383 13 H 5.782344 5.650060 5.983192 6.749949 4.792614 14 H 5.224790 5.348365 5.149344 6.219428 4.285938 15 C 2.512482 2.745167 3.463078 2.750854 1.521605 16 H 3.465811 3.761344 4.307049 3.732790 2.168346 17 H 2.786094 2.572389 3.776731 3.140415 2.163608 18 H 2.709477 3.037743 3.716428 2.495201 2.138169 19 O 2.318599 3.286127 2.590211 2.520204 1.442421 20 O 3.615140 4.458866 3.900550 3.875473 2.338159 21 O 2.927688 3.323039 2.594442 3.906165 2.425923 22 O 3.806569 4.485437 3.386744 4.568206 3.096918 23 H 3.522740 4.338945 2.949147 4.144156 3.096330 6 7 8 9 10 6 C 0.000000 7 H 2.604280 0.000000 8 C 1.493933 3.278572 0.000000 9 H 2.108862 2.878693 1.098542 0.000000 10 H 2.120456 4.104092 1.092552 1.736714 0.000000 11 C 2.531335 4.184291 1.521904 2.159672 2.160768 12 H 2.808866 4.869433 2.167810 3.072404 2.533013 13 H 3.460890 4.922199 2.154179 2.482994 2.475587 14 H 2.806486 3.884427 2.167327 2.518759 3.069961 15 C 2.537959 3.471988 2.958049 2.994899 2.715826 16 H 2.802112 3.210490 2.817102 2.466069 2.668504 17 H 2.819951 4.358344 2.959232 3.232165 2.344775 18 H 3.462689 3.991901 4.037199 4.012378 3.784685 19 O 2.411451 1.864126 3.575316 3.537428 4.045228 20 O 2.781866 0.970253 3.463553 3.006736 4.077132 21 O 1.322639 2.802410 2.421890 3.041078 3.223104 22 O 2.333433 2.038545 3.252046 3.423439 4.232743 23 H 2.749441 2.258206 3.937342 4.137770 4.817451 11 12 13 14 15 11 C 0.000000 12 H 1.089399 0.000000 13 H 1.089060 1.765911 0.000000 14 H 1.088274 1.757490 1.765851 0.000000 15 C 4.460391 4.836786 5.013773 4.997404 0.000000 16 H 4.322951 4.920164 4.720251 4.805360 1.087354 17 H 4.357537 4.580546 4.812145 5.093349 1.089743 18 H 5.536979 5.884844 6.101094 6.032718 1.088828 19 O 4.793064 5.202304 5.635537 4.818398 2.426489 20 O 4.631232 5.306535 5.313918 4.527675 2.852216 21 O 2.775587 2.838195 3.849205 2.644081 3.747067 22 O 3.551716 3.902107 4.524624 3.009863 4.407481 23 H 4.391989 4.636413 5.400028 3.932765 4.518691 16 17 18 19 20 16 H 0.000000 17 H 1.771380 0.000000 18 H 1.765235 1.767291 0.000000 19 O 2.724982 3.374620 2.633395 0.000000 20 O 2.568458 3.852265 3.204603 1.422548 0.000000 21 O 4.045531 4.064895 4.550119 2.862025 3.306208 22 O 4.478511 5.002279 5.091554 2.807733 2.847492 23 H 4.736510 5.189152 5.029563 2.549359 2.909004 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.909223 0.964722 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603836 -0.481482 1.637010 2 1 0 -1.258229 -1.369624 2.164180 3 1 0 -1.308957 0.397159 2.206754 4 1 0 -2.690675 -0.515379 1.570129 5 6 0 -1.003702 -0.448126 0.233936 6 6 0 0.496814 -0.238320 0.307592 7 1 0 -0.330595 1.495991 -1.450201 8 6 0 1.487172 -1.048055 -0.464001 9 1 0 1.311470 -0.866975 -1.533176 10 1 0 1.271789 -2.109502 -0.320440 11 6 0 2.939030 -0.749939 -0.118420 12 1 0 3.141414 -0.948313 0.933473 13 1 0 3.601567 -1.372749 -0.717756 14 1 0 3.182463 0.293385 -0.309617 15 6 0 -1.399974 -1.684758 -0.559153 16 1 0 -1.031702 -1.634279 -1.580997 17 1 0 -1.011943 -2.587608 -0.088162 18 1 0 -2.486393 -1.751198 -0.587891 19 8 0 -1.616665 0.722480 -0.344456 20 8 0 -1.094487 0.932460 -1.650933 21 8 0 0.927072 0.826839 0.963098 22 8 0 0.796627 2.070283 0.148306 23 1 0 0.016396 2.456673 0.563796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6064271 1.0925426 0.9481593 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0248340721 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0090455556 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000296 -0.000140 -0.000151 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167360450 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006214 -0.000011820 0.000009900 2 1 0.000003594 -0.000002551 -0.000003077 3 1 0.000003904 0.000003613 -0.000007978 4 1 -0.000002873 -0.000001073 -0.000002768 5 6 0.000013526 0.000035570 -0.000005493 6 6 -0.000011402 -0.000064095 -0.000042293 7 1 0.000003702 0.000003120 0.000005741 8 6 -0.000010889 0.000021021 0.000014071 9 1 0.000002684 -0.000001303 -0.000006062 10 1 -0.000001596 -0.000007117 -0.000000876 11 6 -0.000004015 0.000003472 0.000004648 12 1 -0.000000353 -0.000000161 0.000002270 13 1 -0.000002187 -0.000003610 -0.000006285 14 1 -0.000001885 0.000004829 -0.000001307 15 6 -0.000001227 0.000004179 0.000003981 16 1 0.000002098 0.000000306 -0.000000848 17 1 0.000003368 -0.000000898 0.000005869 18 1 -0.000007251 0.000000947 -0.000000221 19 8 -0.000003216 -0.000024993 -0.000009277 20 8 -0.000018385 -0.000013774 0.000009008 21 8 0.003786329 -0.023972247 0.013599471 22 8 -0.003768039 0.024001377 -0.013579123 23 1 0.000020325 0.000025208 0.000010649 ------------------------------------------------------------------- Cartesian Forces: Max 0.024001377 RMS 0.004737484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027845639 RMS 0.002717504 Search for a local minimum. Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 13 14 DE= -4.05D-07 DEPred=-2.73D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.50D-03 DXMaxT set to 2.25D-01 ITU= 0 1 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00132 0.00255 0.00273 0.00331 0.00405 Eigenvalues --- 0.00694 0.01496 0.02627 0.02706 0.03874 Eigenvalues --- 0.04911 0.05347 0.05495 0.05500 0.05542 Eigenvalues --- 0.05573 0.05690 0.05788 0.06154 0.08283 Eigenvalues --- 0.09085 0.09758 0.13031 0.15737 0.15836 Eigenvalues --- 0.15989 0.16000 0.16001 0.16002 0.16011 Eigenvalues --- 0.16036 0.16184 0.16275 0.17780 0.18607 Eigenvalues --- 0.20043 0.22196 0.23476 0.26781 0.28579 Eigenvalues --- 0.28954 0.29195 0.30649 0.32907 0.33224 Eigenvalues --- 0.33952 0.34162 0.34181 0.34213 0.34237 Eigenvalues --- 0.34284 0.34335 0.34387 0.34538 0.34925 Eigenvalues --- 0.36377 0.41003 0.42724 0.52091 0.52654 Eigenvalues --- 0.55789 0.684851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.46439951D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86482 0.13989 0.09788 -0.25724 0.15465 Iteration 1 RMS(Cart)= 0.00154652 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00000 -0.00004 0.00004 0.00000 2.05811 R2 2.05587 0.00000 -0.00003 0.00000 -0.00003 2.05585 R3 2.05871 0.00000 -0.00002 0.00002 0.00000 2.05871 R4 2.88447 0.00000 0.00002 0.00005 0.00007 2.88454 R5 2.86653 0.00001 0.00010 -0.00020 -0.00010 2.86643 R6 2.87542 -0.00001 -0.00004 0.00008 0.00005 2.87546 R7 2.72578 -0.00002 0.00004 -0.00017 -0.00013 2.72565 R8 2.82312 -0.00003 0.00000 -0.00008 -0.00008 2.82304 R9 2.49942 0.00007 0.00000 0.00011 0.00011 2.49954 R10 1.83351 0.00001 -0.00008 0.00006 -0.00002 1.83349 R11 2.07594 0.00000 -0.00003 0.00000 -0.00003 2.07592 R12 2.06462 0.00001 -0.00003 0.00007 0.00004 2.06466 R13 2.87598 -0.00001 0.00000 0.00001 0.00002 2.87600 R14 2.05867 0.00000 -0.00003 0.00003 -0.00001 2.05866 R15 2.05803 0.00000 -0.00003 0.00002 -0.00001 2.05802 R16 2.05654 0.00000 -0.00003 0.00003 0.00000 2.05654 R17 2.05480 0.00000 -0.00002 0.00002 -0.00001 2.05479 R18 2.05931 0.00000 -0.00004 0.00005 0.00001 2.05932 R19 2.05759 0.00001 -0.00003 0.00002 0.00000 2.05758 R20 2.68823 -0.00002 -0.00017 0.00014 -0.00003 2.68820 R21 2.82010 0.02785 0.00000 0.00000 0.00000 2.82010 R22 1.82306 0.00000 -0.00005 -0.00003 -0.00008 1.82298 A1 1.89558 0.00001 -0.00004 0.00015 0.00011 1.89569 A2 1.89750 0.00000 -0.00003 0.00003 0.00000 1.89750 A3 1.91557 0.00000 -0.00002 0.00003 0.00001 1.91559 A4 1.90465 0.00001 -0.00002 0.00006 0.00004 1.90469 A5 1.93603 -0.00001 0.00007 -0.00016 -0.00009 1.93594 A6 1.91398 0.00000 0.00004 -0.00011 -0.00007 1.91391 A7 1.92550 0.00000 0.00008 -0.00010 -0.00001 1.92549 A8 1.93794 0.00000 -0.00004 -0.00005 -0.00009 1.93785 A9 1.79184 0.00000 -0.00007 0.00008 0.00000 1.79184 A10 1.97723 -0.00001 -0.00006 -0.00002 -0.00008 1.97715 A11 1.90454 0.00002 0.00018 0.00001 0.00018 1.90473 A12 1.91760 -0.00001 -0.00008 0.00009 0.00001 1.91761 A13 2.16002 -0.00001 -0.00005 0.00016 0.00011 2.16013 A14 2.04569 0.00007 0.00016 -0.00001 0.00015 2.04584 A15 2.06783 -0.00006 -0.00009 -0.00009 -0.00018 2.06766 A16 1.88316 0.00001 0.00000 0.00013 0.00013 1.88329 A17 1.90502 0.00001 -0.00004 0.00005 0.00001 1.90503 A18 1.99211 -0.00002 0.00003 -0.00005 -0.00002 1.99208 A19 1.83020 0.00000 -0.00001 -0.00002 -0.00004 1.83016 A20 1.91909 0.00000 0.00002 -0.00006 -0.00004 1.91905 A21 1.92680 0.00001 0.00000 -0.00004 -0.00004 1.92676 A22 1.93993 0.00000 -0.00001 0.00002 0.00001 1.93994 A23 1.92130 -0.00001 0.00006 -0.00012 -0.00006 1.92124 A24 1.94045 0.00000 -0.00001 0.00002 0.00001 1.94046 A25 1.89043 0.00000 -0.00001 0.00004 0.00002 1.89046 A26 1.87828 0.00000 -0.00002 0.00003 0.00001 1.87829 A27 1.89177 0.00000 -0.00002 0.00002 0.00001 1.89178 A28 1.94323 0.00000 0.00002 -0.00002 0.00000 1.94323 A29 1.93406 -0.00001 -0.00006 0.00012 0.00006 1.93412 A30 1.89991 0.00000 0.00005 -0.00007 -0.00002 1.89989 A31 1.90078 0.00000 0.00000 0.00000 -0.00001 1.90077 A32 1.89227 0.00000 0.00000 0.00000 0.00000 1.89227 A33 1.89246 0.00000 0.00000 -0.00003 -0.00003 1.89242 A34 1.90930 0.00000 0.00007 -0.00009 -0.00001 1.90928 A35 1.75659 -0.00001 -0.00026 0.00027 0.00001 1.75660 A36 1.95195 0.00005 0.00011 -0.00023 -0.00012 1.95183 A37 1.74088 0.00003 0.00020 -0.00020 0.00000 1.74089 D1 -1.17287 0.00001 0.00007 0.00034 0.00041 -1.17245 D2 1.03410 0.00000 0.00003 0.00021 0.00024 1.03434 D3 3.08251 -0.00001 -0.00013 0.00034 0.00021 3.08272 D4 0.92191 0.00001 0.00005 0.00045 0.00050 0.92241 D5 3.12887 0.00000 0.00000 0.00032 0.00032 3.12919 D6 -1.10590 -0.00001 -0.00015 0.00045 0.00029 -1.10561 D7 3.02694 0.00001 0.00010 0.00035 0.00045 3.02739 D8 -1.04928 0.00000 0.00005 0.00022 0.00027 -1.04901 D9 0.99913 -0.00001 -0.00010 0.00034 0.00024 0.99938 D10 2.31926 -0.00001 -0.00055 -0.00103 -0.00158 2.31768 D11 -0.97374 0.00000 -0.00035 -0.00056 -0.00091 -0.97466 D12 0.13448 0.00000 -0.00052 -0.00087 -0.00139 0.13309 D13 3.12465 0.00000 -0.00032 -0.00041 -0.00073 3.12393 D14 -2.00779 0.00000 -0.00050 -0.00098 -0.00148 -2.00928 D15 0.98238 0.00001 -0.00030 -0.00051 -0.00082 0.98157 D16 3.07403 0.00000 -0.00011 0.00055 0.00044 3.07447 D17 -1.09072 0.00000 -0.00014 0.00061 0.00047 -1.09025 D18 0.98898 0.00000 -0.00016 0.00061 0.00045 0.98943 D19 -1.03108 -0.00001 -0.00008 0.00037 0.00029 -1.03078 D20 1.08736 -0.00001 -0.00011 0.00043 0.00032 1.08768 D21 -3.11613 -0.00001 -0.00012 0.00042 0.00030 -3.11583 D22 1.10395 0.00001 0.00005 0.00043 0.00048 1.10443 D23 -3.06080 0.00001 0.00002 0.00049 0.00051 -3.06030 D24 -0.98110 0.00001 0.00000 0.00049 0.00049 -0.98061 D25 3.08727 0.00001 -0.00067 0.00062 -0.00005 3.08722 D26 1.04447 0.00000 -0.00080 0.00069 -0.00011 1.04435 D27 -1.13310 0.00000 -0.00079 0.00065 -0.00015 -1.13325 D28 1.10766 0.00001 -0.00028 0.00054 0.00026 1.10792 D29 -0.87189 0.00001 -0.00025 0.00047 0.00022 -0.87167 D30 -3.03698 0.00001 -0.00024 0.00053 0.00029 -3.03669 D31 -1.88072 0.00000 -0.00050 0.00006 -0.00045 -1.88116 D32 2.42292 -0.00001 -0.00047 -0.00001 -0.00048 2.42244 D33 0.25783 -0.00001 -0.00046 0.00005 -0.00042 0.25741 D34 -1.36608 -0.00003 -0.00091 -0.00083 -0.00174 -1.36782 D35 1.63236 -0.00002 -0.00072 -0.00037 -0.00109 1.63127 D36 1.04874 0.00000 -0.00005 0.00016 0.00011 1.04885 D37 -3.13986 0.00000 -0.00003 0.00014 0.00011 -3.13975 D38 -1.04326 0.00000 -0.00001 0.00010 0.00009 -1.04318 D39 -3.11565 0.00000 -0.00001 0.00025 0.00024 -3.11541 D40 -1.02106 0.00000 0.00001 0.00023 0.00024 -1.02082 D41 1.07554 0.00000 0.00003 0.00019 0.00021 1.07575 D42 -1.10461 0.00000 -0.00002 0.00017 0.00015 -1.10446 D43 0.98998 0.00000 0.00000 0.00015 0.00015 0.99012 D44 3.08657 0.00000 0.00002 0.00010 0.00012 3.08670 D45 -1.56269 0.00000 0.00031 0.00005 0.00036 -1.56233 D46 1.80234 0.00006 0.00481 0.00156 0.00637 1.80871 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008873 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-3.608969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532791 -0.678536 1.643966 2 1 0 -1.136637 -1.582576 2.104317 3 1 0 -1.267496 0.173166 2.266673 4 1 0 -2.618023 -0.759027 1.592651 5 6 0 -0.962236 -0.523575 0.236679 6 6 0 0.528287 -0.249365 0.299772 7 1 0 -0.411248 1.557634 -1.323014 8 6 0 1.539504 -0.959919 -0.539430 9 1 0 1.335620 -0.717736 -1.591355 10 1 0 1.375288 -2.037374 -0.463040 11 6 0 2.982641 -0.617845 -0.198016 12 1 0 3.213756 -0.875105 0.835031 13 1 0 3.661218 -1.168545 -0.847866 14 1 0 3.174814 0.445959 -0.323443 15 6 0 -1.317118 -1.721817 -0.631440 16 1 0 -0.971162 -1.586365 -1.653349 17 1 0 -0.879617 -2.635001 -0.228657 18 1 0 -2.399756 -1.836677 -0.647113 19 8 0 -1.639120 0.652935 -0.251209 20 8 0 -1.152565 0.973844 -1.548855 21 8 0 0.922489 0.789189 1.017782 22 8 0 0.722217 2.075926 0.288909 23 1 0 -0.063304 2.401229 0.744693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089105 0.000000 3 H 1.087907 1.768082 0.000000 4 H 1.089422 1.770463 1.774040 0.000000 5 C 1.526434 2.154058 2.167834 2.153074 0.000000 6 C 2.497817 2.793887 2.696677 3.439558 1.516850 7 H 3.880887 4.704647 3.941543 4.328727 2.658508 8 C 3.779602 3.812982 4.127632 4.676661 2.655456 9 H 4.323959 4.529679 4.738596 5.076504 2.942711 10 H 3.839641 3.620488 4.395694 4.669751 2.871448 11 C 4.877060 4.816627 4.976349 5.881655 3.969875 12 H 4.818997 4.586668 4.819760 5.881931 4.233263 13 H 5.781615 5.648559 5.982705 6.749274 4.792552 14 H 5.224627 5.347670 5.149488 6.219354 4.285897 15 C 2.512454 2.745237 3.463016 2.750618 1.521629 16 H 3.465814 3.761309 4.307010 3.732714 2.168366 17 H 2.785877 2.572241 3.776628 3.139824 2.163673 18 H 2.709605 3.038157 3.716400 2.495097 2.138174 19 O 2.318579 3.286106 2.589983 2.520259 1.442353 20 O 3.615112 4.458834 3.900327 3.875496 2.338081 21 O 2.928263 3.323526 2.595235 3.906748 2.426039 22 O 3.808977 4.487280 3.389838 4.570986 3.097986 23 H 3.528886 4.344113 2.954787 4.151246 3.101715 6 7 8 9 10 6 C 0.000000 7 H 2.604114 0.000000 8 C 1.493890 3.279865 0.000000 9 H 2.108914 2.881122 1.098529 0.000000 10 H 2.120441 4.105527 1.092572 1.736696 0.000000 11 C 2.531289 4.185309 1.521914 2.159641 2.160760 12 H 2.808878 4.869912 2.167824 3.072379 2.532948 13 H 3.460812 4.923698 2.154142 2.482823 2.475567 14 H 2.806417 3.885203 2.167344 2.518813 3.069971 15 C 2.537872 3.471840 2.957912 2.994434 2.716061 16 H 2.801892 3.210508 2.817214 2.465685 2.669470 17 H 2.820052 4.358345 2.958822 3.231118 2.344502 18 H 3.462598 3.991536 4.037086 4.012063 3.784853 19 O 2.411510 1.864112 3.576033 3.538899 4.045898 20 O 2.781893 0.970240 3.464912 3.009039 4.078783 21 O 1.322698 2.801551 2.421776 3.041233 3.222938 22 O 2.333390 2.037564 3.251224 3.422894 4.232159 23 H 2.752015 2.260116 3.938944 4.140296 4.819686 11 12 13 14 15 11 C 0.000000 12 H 1.089396 0.000000 13 H 1.089056 1.765920 0.000000 14 H 1.088274 1.757495 1.765852 0.000000 15 C 4.460329 4.836970 5.013659 4.997156 0.000000 16 H 4.323029 4.920515 4.720415 4.805008 1.087350 17 H 4.357395 4.580870 4.811766 5.093104 1.089746 18 H 5.536915 5.884971 6.100992 6.032496 1.088826 19 O 4.793577 5.202425 5.636255 4.818922 2.426460 20 O 4.632297 5.307193 5.315424 4.528411 2.852248 21 O 2.775273 2.837812 3.848897 2.643796 3.747123 22 O 3.550073 3.900590 4.522895 3.007823 4.407810 23 H 4.391047 4.634830 5.399222 3.930573 4.523859 16 17 18 19 20 16 H 0.000000 17 H 1.771373 0.000000 18 H 1.765233 1.767271 0.000000 19 O 2.725184 3.374592 2.633149 0.000000 20 O 2.568755 3.852426 3.204318 1.422534 0.000000 21 O 4.045259 4.065252 4.550205 2.861948 3.305688 22 O 4.477977 5.002658 5.092280 2.809367 2.847239 23 H 4.740856 5.193976 5.035472 2.555689 2.912778 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.909198 0.964678 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603612 -0.483852 1.636834 2 1 0 -1.257663 -1.372812 2.162398 3 1 0 -1.308659 0.393951 2.207804 4 1 0 -2.690467 -0.517837 1.570258 5 6 0 -1.004037 -0.448069 0.233541 6 6 0 0.496504 -0.238745 0.306975 7 1 0 -0.331289 1.498638 -1.447354 8 6 0 1.486568 -1.048467 -0.464926 9 1 0 1.311071 -0.866950 -1.534046 10 1 0 1.270833 -2.109924 -0.321813 11 6 0 2.938520 -0.751019 -0.119119 12 1 0 3.140809 -0.950053 0.932665 13 1 0 3.600823 -1.373733 -0.718806 14 1 0 3.182319 0.292325 -0.309737 15 6 0 -1.400793 -1.683347 -0.561461 16 1 0 -1.032606 -1.631385 -1.583257 17 1 0 -1.013058 -2.587100 -0.091953 18 1 0 -2.487236 -1.749365 -0.590193 19 8 0 -1.617161 0.723510 -0.342535 20 8 0 -1.095455 0.935764 -1.648818 21 8 0 0.927442 0.825686 0.963335 22 8 0 0.799357 2.069488 0.148715 23 1 0 0.022773 2.459652 0.567397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6065483 1.0925164 0.9478769 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0019759038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.9861902241 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000595 -0.000134 0.000246 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167360950 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001323 -0.000012505 -0.000009201 2 1 0.000004508 -0.000001416 -0.000000329 3 1 0.000003825 0.000008094 0.000000134 4 1 -0.000003560 0.000002202 0.000002439 5 6 -0.000034967 0.000031026 -0.000002976 6 6 0.000029743 -0.000008700 -0.000003732 7 1 0.000012836 0.000011658 0.000020391 8 6 0.000002616 -0.000005097 0.000006650 9 1 -0.000004803 0.000005319 -0.000009244 10 1 -0.000002005 0.000000395 -0.000002480 11 6 -0.000007988 0.000001588 -0.000000672 12 1 -0.000000017 -0.000000616 0.000002806 13 1 0.000003224 -0.000004606 -0.000005347 14 1 -0.000002017 0.000003668 -0.000002163 15 6 0.000002613 0.000000553 0.000003176 16 1 0.000000059 0.000000736 -0.000004864 17 1 0.000005066 0.000001623 0.000005655 18 1 -0.000007609 0.000003514 0.000000382 19 8 0.000021417 -0.000025269 0.000005496 20 8 -0.000032144 -0.000032857 -0.000013842 21 8 0.003720680 -0.024014264 0.013621412 22 8 -0.003727716 0.024011645 -0.013628295 23 1 0.000014918 0.000023306 0.000014602 ------------------------------------------------------------------- Cartesian Forces: Max 0.024014264 RMS 0.004743059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027869799 RMS 0.002719846 Search for a local minimum. Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 13 14 15 DE= -5.00D-07 DEPred=-3.61D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.59D-03 DXMaxT set to 2.25D-01 ITU= 0 0 1 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00073 0.00234 0.00262 0.00325 0.00393 Eigenvalues --- 0.00636 0.01175 0.02452 0.02776 0.03880 Eigenvalues --- 0.04793 0.05275 0.05476 0.05503 0.05529 Eigenvalues --- 0.05573 0.05680 0.05773 0.06084 0.07922 Eigenvalues --- 0.08631 0.09720 0.13068 0.15619 0.15829 Eigenvalues --- 0.15882 0.15992 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16066 0.16395 0.17728 0.18462 Eigenvalues --- 0.20001 0.22005 0.24501 0.26976 0.28289 Eigenvalues --- 0.28533 0.29017 0.29650 0.31073 0.33055 Eigenvalues --- 0.33630 0.34095 0.34174 0.34198 0.34221 Eigenvalues --- 0.34265 0.34302 0.34345 0.34500 0.34967 Eigenvalues --- 0.35664 0.38616 0.43045 0.49336 0.52592 Eigenvalues --- 0.53095 0.688541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.47237470D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.82873 -4.63235 0.84769 0.07841 -0.12247 Iteration 1 RMS(Cart)= 0.00753867 RMS(Int)= 0.00008395 Iteration 2 RMS(Cart)= 0.00008224 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00000 0.00001 -0.00001 0.00000 2.05811 R2 2.05585 0.00001 -0.00011 0.00005 -0.00006 2.05579 R3 2.05871 0.00000 -0.00002 0.00002 0.00000 2.05871 R4 2.88454 -0.00001 -0.00006 0.00028 0.00021 2.88476 R5 2.86643 0.00003 -0.00025 0.00004 -0.00021 2.86622 R6 2.87546 0.00000 -0.00007 0.00035 0.00028 2.87574 R7 2.72565 -0.00004 -0.00027 -0.00057 -0.00084 2.72481 R8 2.82304 -0.00001 -0.00035 0.00024 -0.00011 2.82293 R9 2.49954 0.00002 0.00041 -0.00012 0.00029 2.49983 R10 1.83349 0.00002 -0.00004 0.00001 -0.00003 1.83346 R11 2.07592 0.00001 -0.00016 0.00007 -0.00009 2.07583 R12 2.06466 0.00000 0.00016 -0.00003 0.00013 2.06479 R13 2.87600 0.00000 -0.00011 0.00020 0.00009 2.87609 R14 2.05866 0.00000 -0.00005 0.00002 -0.00003 2.05863 R15 2.05802 0.00001 -0.00003 0.00001 -0.00001 2.05800 R16 2.05654 0.00000 0.00001 -0.00002 -0.00001 2.05653 R17 2.05479 0.00001 -0.00003 0.00001 -0.00002 2.05477 R18 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R19 2.05758 0.00001 -0.00001 -0.00002 -0.00003 2.05756 R20 2.68820 -0.00002 0.00004 -0.00016 -0.00012 2.68808 R21 2.82010 0.02787 0.00000 0.00000 0.00000 2.82010 R22 1.82298 0.00000 -0.00028 -0.00010 -0.00039 1.82259 A1 1.89569 0.00000 0.00033 0.00009 0.00043 1.89611 A2 1.89750 0.00000 0.00001 -0.00001 0.00000 1.89750 A3 1.91559 0.00000 0.00008 -0.00001 0.00007 1.91566 A4 1.90469 0.00000 0.00014 -0.00008 0.00006 1.90475 A5 1.93594 -0.00001 -0.00031 -0.00002 -0.00033 1.93561 A6 1.91391 0.00000 -0.00024 0.00003 -0.00021 1.91370 A7 1.92549 0.00000 0.00018 -0.00032 -0.00014 1.92534 A8 1.93785 0.00000 -0.00029 0.00012 -0.00017 1.93768 A9 1.79184 0.00000 0.00002 0.00008 0.00010 1.79194 A10 1.97715 -0.00001 -0.00024 -0.00010 -0.00034 1.97682 A11 1.90473 0.00002 0.00045 -0.00006 0.00039 1.90512 A12 1.91761 -0.00001 -0.00007 0.00029 0.00022 1.91782 A13 2.16013 -0.00002 0.00011 0.00023 0.00034 2.16046 A14 2.04584 0.00005 0.00038 -0.00005 0.00033 2.04617 A15 2.06766 -0.00003 -0.00035 -0.00002 -0.00038 2.06728 A16 1.88329 0.00000 0.00035 0.00000 0.00035 1.88365 A17 1.90503 0.00000 -0.00006 0.00012 0.00005 1.90508 A18 1.99208 -0.00001 -0.00022 0.00021 -0.00001 1.99207 A19 1.83016 0.00000 -0.00007 -0.00010 -0.00018 1.82998 A20 1.91905 0.00000 0.00012 -0.00018 -0.00006 1.91898 A21 1.92676 0.00000 -0.00009 -0.00007 -0.00016 1.92660 A22 1.93994 0.00000 0.00003 -0.00003 0.00000 1.93994 A23 1.92124 0.00000 -0.00013 0.00008 -0.00005 1.92119 A24 1.94046 0.00000 -0.00004 0.00005 0.00001 1.94047 A25 1.89046 0.00000 0.00010 -0.00006 0.00004 1.89050 A26 1.87829 0.00000 0.00001 -0.00001 0.00000 1.87829 A27 1.89178 0.00000 0.00004 -0.00004 0.00000 1.89178 A28 1.94323 0.00000 -0.00014 0.00021 0.00006 1.94329 A29 1.93412 -0.00001 0.00004 0.00020 0.00024 1.93436 A30 1.89989 0.00000 0.00009 -0.00023 -0.00014 1.89975 A31 1.90077 0.00000 0.00000 -0.00005 -0.00004 1.90073 A32 1.89227 0.00000 0.00002 -0.00008 -0.00006 1.89222 A33 1.89242 0.00001 -0.00001 -0.00007 -0.00008 1.89234 A34 1.90928 -0.00001 -0.00002 -0.00017 -0.00019 1.90909 A35 1.75660 -0.00003 -0.00022 -0.00020 -0.00041 1.75619 A36 1.95183 0.00004 -0.00079 -0.00005 -0.00085 1.95099 A37 1.74089 0.00002 -0.00008 -0.00015 -0.00023 1.74066 D1 -1.17245 0.00001 0.00027 0.00115 0.00143 -1.17103 D2 1.03434 0.00000 -0.00012 0.00088 0.00076 1.03509 D3 3.08272 -0.00001 -0.00033 0.00131 0.00098 3.08370 D4 0.92241 0.00001 0.00054 0.00125 0.00179 0.92420 D5 3.12919 0.00000 0.00015 0.00097 0.00112 3.13031 D6 -1.10561 -0.00001 -0.00006 0.00141 0.00135 -1.10426 D7 3.02739 0.00001 0.00036 0.00115 0.00151 3.02890 D8 -1.04901 0.00000 -0.00003 0.00087 0.00084 -1.04816 D9 0.99938 -0.00001 -0.00024 0.00131 0.00107 1.00045 D10 2.31768 0.00000 -0.00377 -0.00195 -0.00572 2.31196 D11 -0.97466 0.00000 -0.00280 -0.00066 -0.00345 -0.97811 D12 0.13309 0.00000 -0.00334 -0.00179 -0.00513 0.12796 D13 3.12393 0.00000 -0.00237 -0.00050 -0.00286 3.12106 D14 -2.00928 0.00001 -0.00341 -0.00206 -0.00547 -2.01474 D15 0.98157 0.00001 -0.00244 -0.00076 -0.00320 0.97837 D16 3.07447 0.00000 -0.00030 0.00124 0.00094 3.07541 D17 -1.09025 0.00000 -0.00037 0.00147 0.00110 -1.08915 D18 0.98943 0.00000 -0.00030 0.00136 0.00106 0.99049 D19 -1.03078 0.00000 -0.00048 0.00084 0.00036 -1.03042 D20 1.08768 -0.00001 -0.00055 0.00107 0.00052 1.08819 D21 -3.11583 0.00000 -0.00048 0.00096 0.00048 -3.11535 D22 1.10443 0.00000 -0.00012 0.00091 0.00079 1.10522 D23 -3.06030 0.00000 -0.00019 0.00114 0.00095 -3.05934 D24 -0.98061 0.00000 -0.00012 0.00103 0.00091 -0.97970 D25 3.08722 0.00001 0.00030 -0.00066 -0.00036 3.08686 D26 1.04435 0.00001 -0.00010 -0.00032 -0.00042 1.04394 D27 -1.13325 0.00001 -0.00006 -0.00035 -0.00041 -1.13365 D28 1.10792 0.00001 -0.00369 0.00333 -0.00036 1.10756 D29 -0.87167 0.00001 -0.00376 0.00340 -0.00036 -0.87203 D30 -3.03669 0.00000 -0.00343 0.00324 -0.00019 -3.03688 D31 -1.88116 0.00000 -0.00473 0.00203 -0.00271 -1.88387 D32 2.42244 0.00000 -0.00480 0.00209 -0.00271 2.41973 D33 0.25741 0.00000 -0.00447 0.00194 -0.00253 0.25488 D34 -1.36782 -0.00003 -0.00815 -0.00232 -0.01047 -1.37829 D35 1.63127 -0.00003 -0.00719 -0.00107 -0.00827 1.62301 D36 1.04885 0.00000 0.00044 -0.00020 0.00024 1.04909 D37 -3.13975 0.00000 0.00050 -0.00024 0.00026 -3.13949 D38 -1.04318 0.00000 0.00044 -0.00020 0.00024 -1.04294 D39 -3.11541 0.00000 0.00083 -0.00019 0.00065 -3.11476 D40 -1.02082 0.00000 0.00089 -0.00022 0.00067 -1.02015 D41 1.07575 0.00000 0.00083 -0.00019 0.00064 1.07639 D42 -1.10446 0.00000 0.00076 -0.00045 0.00031 -1.10416 D43 0.99012 0.00000 0.00082 -0.00049 0.00033 0.99045 D44 3.08670 0.00000 0.00076 -0.00046 0.00030 3.08700 D45 -1.56233 0.00000 0.00140 -0.00049 0.00091 -1.56142 D46 1.80871 0.00005 0.02411 0.00911 0.03323 1.84194 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.047864 0.001800 NO RMS Displacement 0.007567 0.001200 NO Predicted change in Energy=-1.707135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533515 -0.683112 1.643698 2 1 0 -1.134803 -1.586769 2.102586 3 1 0 -1.270109 0.168690 2.267019 4 1 0 -2.618558 -0.766356 1.592748 5 6 0 -0.964245 -0.524730 0.236149 6 6 0 0.525878 -0.248845 0.298782 7 1 0 -0.416657 1.558960 -1.319262 8 6 0 1.538432 -0.961177 -0.537188 9 1 0 1.334975 -0.723597 -1.590193 10 1 0 1.375750 -2.038639 -0.456721 11 6 0 2.980975 -0.615883 -0.196293 12 1 0 3.211951 -0.869169 0.837749 13 1 0 3.660578 -1.167933 -0.843909 14 1 0 3.171741 0.447732 -0.325384 15 6 0 -1.317720 -1.722389 -0.633605 16 1 0 -0.972041 -1.585223 -1.655368 17 1 0 -0.879280 -2.635715 -0.232165 18 1 0 -2.400220 -1.838398 -0.649358 19 8 0 -1.643139 0.651159 -0.249125 20 8 0 -1.157524 0.975088 -1.546302 21 8 0 0.919450 0.791199 1.015262 22 8 0 0.730817 2.074890 0.277961 23 1 0 -0.037975 2.420635 0.746605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089103 0.000000 3 H 1.087878 1.768327 0.000000 4 H 1.089424 1.770463 1.774054 0.000000 5 C 1.526548 2.154207 2.167676 2.153021 0.000000 6 C 2.497696 2.793136 2.697010 3.439425 1.516740 7 H 3.879869 4.703231 3.939878 4.328425 2.657238 8 C 3.777624 3.808669 4.126509 4.674949 2.655546 9 H 4.322953 4.525648 4.739275 5.075763 2.943040 10 H 3.835757 3.613463 4.392224 4.666210 2.871857 11 C 4.875521 4.813220 4.975457 5.880312 3.969895 12 H 4.817013 4.583561 4.817554 5.880087 4.233340 13 H 5.779432 5.643840 5.981313 6.747303 4.792621 14 H 5.224512 5.346079 5.150578 6.219389 4.285718 15 C 2.512523 2.745651 3.462957 2.750059 1.521777 16 H 3.465962 3.761478 4.306991 3.732535 2.168534 17 H 2.785596 2.572284 3.776686 3.138454 2.163977 18 H 2.709976 3.039375 3.716290 2.494791 2.138194 19 O 2.318420 3.285920 2.588998 2.520573 1.441909 20 O 3.614844 4.458477 3.899279 3.875679 2.337508 21 O 2.930113 3.325201 2.597804 3.908576 2.426312 22 O 3.820866 4.496392 3.404946 4.584721 3.103709 23 H 3.560149 4.370469 2.983467 4.187157 3.129491 6 7 8 9 10 6 C 0.000000 7 H 2.602806 0.000000 8 C 1.493830 3.284068 0.000000 9 H 2.109088 2.889928 1.098480 0.000000 10 H 2.120478 4.110890 1.092642 1.736594 0.000000 11 C 2.531267 4.187470 1.521962 2.159600 2.160742 12 H 2.808963 4.869836 2.167852 3.072317 2.532774 13 H 3.460752 4.928057 2.154142 2.482499 2.475578 14 H 2.806313 3.885771 2.167391 2.519020 3.069997 15 C 2.537624 3.471209 2.957422 2.991562 2.717735 16 H 2.801494 3.210499 2.818196 2.463528 2.674782 17 H 2.820199 4.357878 2.956763 3.225425 2.343520 18 H 3.462326 3.990656 4.036717 4.009943 3.786180 19 O 2.411399 1.863747 3.578407 3.543667 4.048678 20 O 2.781402 0.970225 3.469238 3.016622 4.084999 21 O 1.322851 2.797256 2.421583 3.042312 3.222255 22 O 2.332848 2.033225 3.245676 3.418557 4.228099 23 H 2.764887 2.270174 3.945863 4.151121 4.830294 11 12 13 14 15 11 C 0.000000 12 H 1.089379 0.000000 13 H 1.089048 1.765927 0.000000 14 H 1.088271 1.757477 1.765843 0.000000 15 C 4.460311 4.838470 5.013492 4.995967 0.000000 16 H 4.323754 4.922819 4.721626 4.803404 1.087340 17 H 4.356900 4.582965 4.810294 5.091867 1.089747 18 H 5.536883 5.886201 6.100873 6.031426 1.088812 19 O 4.794852 5.202363 5.638463 4.819778 2.426407 20 O 4.634748 5.308229 5.319775 4.528938 2.852203 21 O 2.774460 2.836176 3.848181 2.643505 3.747242 22 O 3.539546 3.890613 4.511983 2.994958 4.409852 23 H 4.384468 4.625272 5.393222 3.917114 4.550536 16 17 18 19 20 16 H 0.000000 17 H 1.771340 0.000000 18 H 1.765177 1.767208 0.000000 19 O 2.725673 3.374508 2.632727 0.000000 20 O 2.569337 3.852568 3.203827 1.422470 0.000000 21 O 4.044426 4.066356 4.550380 2.860969 3.302915 22 O 4.475926 5.004243 5.096778 2.817889 2.846636 23 H 4.763281 5.218473 5.066387 2.588257 2.932647 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.908900 0.964473 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604939 -0.491192 1.635498 2 1 0 -1.259345 -1.383964 2.154795 3 1 0 -1.308645 0.382763 2.211597 4 1 0 -2.691881 -0.523762 1.569616 5 6 0 -1.006763 -0.446598 0.231737 6 6 0 0.494213 -0.241245 0.305245 7 1 0 -0.331053 1.509540 -1.434953 8 6 0 1.482411 -1.051953 -0.467894 9 1 0 1.307446 -0.868829 -1.536777 10 1 0 1.264482 -2.113230 -0.326250 11 6 0 2.935072 -0.758207 -0.121690 12 1 0 3.137020 -0.959495 0.929712 13 1 0 3.595941 -1.381299 -0.722551 14 1 0 3.181100 0.284937 -0.310520 15 6 0 -1.406606 -1.675836 -0.571323 16 1 0 -1.038732 -1.618006 -1.592906 17 1 0 -1.020939 -2.583684 -0.108052 18 1 0 -2.493201 -1.739064 -0.600074 19 8 0 -1.618041 0.729792 -0.335314 20 8 0 -1.096776 0.950238 -1.640345 21 8 0 0.928529 0.819601 0.965480 22 8 0 0.816148 2.064028 0.149495 23 1 0 0.058591 2.475006 0.582407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6074406 1.0922905 0.9468398 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.9152295017 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.8994561196 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002373 -0.000362 0.001756 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167356685 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019622 -0.000019879 -0.000058951 2 1 0.000006515 -0.000003548 0.000010994 3 1 0.000005029 0.000011253 0.000007648 4 1 -0.000007988 0.000008844 0.000014616 5 6 -0.000144451 0.000001149 0.000013990 6 6 0.000178130 0.000100738 0.000121509 7 1 0.000036952 0.000037241 0.000025575 8 6 0.000025588 -0.000060474 -0.000018964 9 1 -0.000021689 0.000027233 -0.000013720 10 1 -0.000011513 0.000020446 -0.000002515 11 6 -0.000032950 0.000001838 -0.000003583 12 1 0.000002108 -0.000005241 0.000009115 13 1 0.000007069 -0.000008904 -0.000005621 14 1 -0.000001073 0.000007030 -0.000006996 15 6 0.000000985 0.000010861 0.000021182 16 1 0.000001805 0.000009971 -0.000010075 17 1 0.000008126 0.000005651 0.000011557 18 1 -0.000016657 0.000005199 0.000003132 19 8 0.000130135 0.000029563 0.000075714 20 8 -0.000042894 -0.000041215 -0.000080108 21 8 0.003449886 -0.024193848 0.013779151 22 8 -0.003400069 0.024177293 -0.013876671 23 1 -0.000192666 -0.000121201 -0.000016977 ------------------------------------------------------------------- Cartesian Forces: Max 0.024193848 RMS 0.004779112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028009624 RMS 0.002734355 Search for a local minimum. Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 13 14 15 16 DE= 4.26D-06 DEPred=-1.71D-06 R=-2.50D+00 Trust test=-2.50D+00 RLast= 3.81D-02 DXMaxT set to 1.13D-01 ITU= -1 0 0 1 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00065 0.00248 0.00323 0.00379 0.00561 Eigenvalues --- 0.01043 0.01156 0.02467 0.02640 0.03867 Eigenvalues --- 0.04781 0.05289 0.05476 0.05504 0.05536 Eigenvalues --- 0.05574 0.05678 0.05778 0.06109 0.07593 Eigenvalues --- 0.08884 0.09703 0.13049 0.15769 0.15844 Eigenvalues --- 0.15877 0.15995 0.16000 0.16002 0.16004 Eigenvalues --- 0.16026 0.16080 0.16422 0.17654 0.18433 Eigenvalues --- 0.19861 0.21949 0.24314 0.26364 0.28359 Eigenvalues --- 0.28842 0.29077 0.29788 0.31403 0.33125 Eigenvalues --- 0.33723 0.34070 0.34178 0.34197 0.34219 Eigenvalues --- 0.34269 0.34296 0.34346 0.34461 0.35104 Eigenvalues --- 0.35325 0.40166 0.41662 0.48331 0.52081 Eigenvalues --- 0.53099 0.713211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.64067198D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.15012 0.64835 -0.00879 0.18239 0.02794 Iteration 1 RMS(Cart)= 0.00683037 RMS(Int)= 0.00007058 Iteration 2 RMS(Cart)= 0.00006764 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00001 0.00001 -0.00001 0.00001 2.05812 R2 2.05579 0.00001 0.00007 0.00000 0.00007 2.05586 R3 2.05871 0.00001 0.00000 0.00001 0.00001 2.05872 R4 2.88476 -0.00003 -0.00026 0.00004 -0.00022 2.88453 R5 2.86622 -0.00001 0.00025 0.00001 0.00025 2.86648 R6 2.87574 -0.00004 -0.00029 0.00003 -0.00025 2.87549 R7 2.72481 -0.00004 0.00076 -0.00014 0.00062 2.72543 R8 2.82293 0.00001 0.00011 -0.00002 0.00009 2.82302 R9 2.49983 -0.00021 -0.00030 0.00001 -0.00028 2.49954 R10 1.83346 0.00006 0.00007 0.00000 0.00006 1.83352 R11 2.07583 0.00002 0.00010 0.00002 0.00012 2.07595 R12 2.06479 -0.00002 -0.00012 -0.00001 -0.00013 2.06466 R13 2.87609 -0.00003 -0.00011 0.00001 -0.00010 2.87599 R14 2.05863 0.00001 0.00004 0.00001 0.00005 2.05867 R15 2.05800 0.00001 0.00003 0.00000 0.00003 2.05803 R16 2.05653 0.00001 0.00002 0.00000 0.00002 2.05655 R17 2.05477 0.00001 0.00003 0.00000 0.00003 2.05480 R18 2.05932 0.00000 0.00001 0.00000 0.00000 2.05933 R19 2.05756 0.00002 0.00003 0.00001 0.00005 2.05760 R20 2.68808 0.00005 0.00011 -0.00006 0.00005 2.68813 R21 2.82010 0.02801 0.00000 0.00000 0.00000 2.82010 R22 1.82259 0.00010 0.00038 0.00000 0.00038 1.82297 A1 1.89611 0.00000 -0.00041 0.00004 -0.00037 1.89575 A2 1.89750 0.00000 0.00001 0.00002 0.00003 1.89753 A3 1.91566 0.00001 -0.00006 -0.00002 -0.00008 1.91558 A4 1.90475 -0.00001 -0.00007 0.00001 -0.00006 1.90469 A5 1.93561 -0.00001 0.00030 -0.00006 0.00024 1.93585 A6 1.91370 0.00002 0.00021 0.00001 0.00023 1.91392 A7 1.92534 -0.00001 0.00014 -0.00006 0.00008 1.92542 A8 1.93768 -0.00003 0.00017 -0.00006 0.00012 1.93780 A9 1.79194 0.00003 -0.00007 0.00003 -0.00003 1.79191 A10 1.97682 0.00006 0.00031 0.00001 0.00031 1.97713 A11 1.90512 -0.00009 -0.00040 0.00004 -0.00035 1.90476 A12 1.91782 0.00003 -0.00021 0.00004 -0.00017 1.91765 A13 2.16046 0.00009 -0.00038 0.00008 -0.00030 2.16016 A14 2.04617 -0.00036 -0.00032 -0.00003 -0.00035 2.04582 A15 2.06728 0.00026 0.00040 -0.00005 0.00035 2.06763 A16 1.88365 -0.00002 -0.00040 0.00002 -0.00037 1.88327 A17 1.90508 -0.00001 -0.00004 0.00003 -0.00001 1.90507 A18 1.99207 0.00002 -0.00002 -0.00001 -0.00003 1.99204 A19 1.82998 0.00000 0.00018 -0.00001 0.00018 1.83016 A20 1.91898 0.00001 0.00010 -0.00005 0.00005 1.91904 A21 1.92660 0.00000 0.00018 0.00001 0.00019 1.92679 A22 1.93994 0.00000 0.00000 -0.00001 -0.00001 1.93993 A23 1.92119 0.00000 0.00006 -0.00002 0.00005 1.92124 A24 1.94047 0.00000 -0.00003 0.00000 -0.00002 1.94044 A25 1.89050 0.00000 -0.00004 0.00000 -0.00003 1.89047 A26 1.87829 0.00000 0.00000 0.00001 0.00001 1.87829 A27 1.89178 0.00000 0.00001 0.00001 0.00002 1.89179 A28 1.94329 -0.00001 -0.00008 0.00003 -0.00005 1.94325 A29 1.93436 -0.00002 -0.00025 -0.00001 -0.00026 1.93410 A30 1.89975 -0.00001 0.00013 -0.00003 0.00010 1.89985 A31 1.90073 0.00001 0.00005 0.00001 0.00005 1.90078 A32 1.89222 0.00001 0.00005 0.00000 0.00005 1.89227 A33 1.89234 0.00001 0.00011 0.00000 0.00011 1.89245 A34 1.90909 0.00001 0.00015 0.00001 0.00016 1.90925 A35 1.75619 -0.00002 0.00030 0.00002 0.00032 1.75650 A36 1.95099 -0.00023 0.00076 0.00001 0.00077 1.95175 A37 1.74066 -0.00017 0.00019 -0.00004 0.00015 1.74081 D1 -1.17103 -0.00004 -0.00148 0.00038 -0.00109 -1.17212 D2 1.03509 0.00001 -0.00084 0.00030 -0.00054 1.03455 D3 3.08370 0.00005 -0.00105 0.00034 -0.00070 3.08300 D4 0.92420 -0.00005 -0.00184 0.00038 -0.00145 0.92275 D5 3.13031 0.00000 -0.00120 0.00030 -0.00090 3.12942 D6 -1.10426 0.00004 -0.00140 0.00034 -0.00106 -1.10532 D7 3.02890 -0.00005 -0.00159 0.00037 -0.00122 3.02768 D8 -1.04816 0.00000 -0.00095 0.00029 -0.00067 -1.04883 D9 1.00045 0.00004 -0.00116 0.00032 -0.00083 0.99961 D10 2.31196 0.00001 0.00549 -0.00043 0.00506 2.31702 D11 -0.97811 -0.00002 0.00314 -0.00041 0.00273 -0.97539 D12 0.12796 0.00001 0.00492 -0.00031 0.00460 0.13256 D13 3.12106 -0.00002 0.00257 -0.00030 0.00227 3.12334 D14 -2.01474 0.00000 0.00527 -0.00040 0.00487 -2.00987 D15 0.97837 -0.00003 0.00292 -0.00038 0.00254 0.98090 D16 3.07541 0.00001 -0.00115 0.00057 -0.00058 3.07484 D17 -1.08915 0.00001 -0.00131 0.00059 -0.00072 -1.08988 D18 0.99049 0.00001 -0.00124 0.00057 -0.00068 0.98981 D19 -1.03042 0.00002 -0.00059 0.00045 -0.00014 -1.03056 D20 1.08819 0.00002 -0.00076 0.00047 -0.00028 1.08791 D21 -3.11535 0.00002 -0.00068 0.00045 -0.00024 -3.11559 D22 1.10522 -0.00003 -0.00104 0.00054 -0.00051 1.10472 D23 -3.05934 -0.00003 -0.00121 0.00056 -0.00065 -3.05999 D24 -0.97970 -0.00003 -0.00114 0.00054 -0.00060 -0.98031 D25 3.08686 0.00000 0.00050 0.00035 0.00086 3.08771 D26 1.04394 0.00004 0.00055 0.00039 0.00093 1.04487 D27 -1.13365 0.00000 0.00057 0.00032 0.00090 -1.13276 D28 1.10756 -0.00004 -0.00009 0.00086 0.00078 1.10834 D29 -0.87203 -0.00002 -0.00008 0.00084 0.00077 -0.87126 D30 -3.03688 -0.00003 -0.00026 0.00081 0.00055 -3.03632 D31 -1.88387 0.00004 0.00235 0.00084 0.00319 -1.88068 D32 2.41973 0.00005 0.00236 0.00083 0.00318 2.42291 D33 0.25488 0.00004 0.00217 0.00079 0.00297 0.25785 D34 -1.37829 0.00007 0.00938 -0.00028 0.00910 -1.36919 D35 1.62301 0.00003 0.00710 -0.00026 0.00684 1.62985 D36 1.04909 0.00001 -0.00024 -0.00001 -0.00025 1.04885 D37 -3.13949 0.00000 -0.00025 -0.00002 -0.00027 -3.13975 D38 -1.04294 0.00000 -0.00021 -0.00002 -0.00023 -1.04317 D39 -3.11476 -0.00001 -0.00069 -0.00002 -0.00071 -3.11547 D40 -1.02015 -0.00001 -0.00070 -0.00003 -0.00073 -1.02089 D41 1.07639 -0.00001 -0.00067 -0.00003 -0.00070 1.07570 D42 -1.10416 0.00000 -0.00031 -0.00005 -0.00036 -1.10452 D43 0.99045 0.00000 -0.00032 -0.00006 -0.00038 0.99007 D44 3.08700 0.00000 -0.00028 -0.00006 -0.00034 3.08665 D45 -1.56142 -0.00001 -0.00097 0.00017 -0.00080 -1.56222 D46 1.84194 -0.00033 -0.03041 -0.00002 -0.03043 1.81151 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.043242 0.001800 NO RMS Displacement 0.006811 0.001200 NO Predicted change in Energy=-5.184075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532693 -0.679201 1.644062 2 1 0 -1.136055 -1.583186 2.104112 3 1 0 -1.267635 0.172510 2.266869 4 1 0 -2.617908 -0.760125 1.592914 5 6 0 -0.962429 -0.523626 0.236731 6 6 0 0.528089 -0.249227 0.299742 7 1 0 -0.412165 1.557484 -1.322926 8 6 0 1.539410 -0.959847 -0.539254 9 1 0 1.335761 -0.717599 -1.591226 10 1 0 1.375119 -2.037298 -0.462952 11 6 0 2.982479 -0.617826 -0.197520 12 1 0 3.213341 -0.875090 0.835591 13 1 0 3.661185 -1.168563 -0.847218 14 1 0 3.174704 0.445978 -0.322909 15 6 0 -1.317208 -1.721708 -0.631675 16 1 0 -0.971175 -1.586053 -1.653537 17 1 0 -0.879717 -2.634958 -0.229020 18 1 0 -2.399856 -1.836556 -0.647457 19 8 0 -1.639524 0.652829 -0.250650 20 8 0 -1.153672 0.973802 -1.548504 21 8 0 0.922149 0.789611 1.017425 22 8 0 0.723419 2.075879 0.287303 23 1 0 -0.060858 2.403187 0.743784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089108 0.000000 3 H 1.087914 1.768127 0.000000 4 H 1.089430 1.770492 1.774052 0.000000 5 C 1.526429 2.154048 2.167768 2.153084 0.000000 6 C 2.497778 2.793666 2.696679 3.439564 1.516875 7 H 3.880897 4.704510 3.941651 4.328826 2.658259 8 C 3.779345 3.812354 4.127477 4.676465 2.655493 9 H 4.323955 4.529308 4.738656 5.076618 2.942911 10 H 3.839180 3.619672 4.395375 4.669263 2.871391 11 C 4.876675 4.815781 4.976074 5.881346 3.969855 12 H 4.818384 4.585606 4.819250 5.881345 4.233109 13 H 5.781204 5.647634 5.982414 6.748931 4.792567 14 H 5.224422 5.347015 5.149380 6.219277 4.285930 15 C 2.512416 2.745275 3.462958 2.750501 1.521643 16 H 3.465810 3.761265 4.306973 3.732737 2.168396 17 H 2.785641 2.572049 3.776482 3.139387 2.163674 18 H 2.709705 3.038506 3.716391 2.495097 2.138169 19 O 2.318545 3.286053 2.589770 2.520396 1.442236 20 O 3.615046 4.458711 3.900273 3.875435 2.337933 21 O 2.928537 3.323741 2.595588 3.907028 2.426048 22 O 3.810683 4.488563 3.392019 4.572964 3.098721 23 H 3.532409 4.347150 2.958381 4.155246 3.104218 6 7 8 9 10 6 C 0.000000 7 H 2.604099 0.000000 8 C 1.493877 3.280205 0.000000 9 H 2.108901 2.881533 1.098545 0.000000 10 H 2.120462 4.105654 1.092572 1.736708 0.000000 11 C 2.531238 4.185943 1.521909 2.159642 2.160777 12 H 2.808811 4.870411 2.167816 3.072385 2.532983 13 H 3.460779 4.924409 2.154143 2.482844 2.475572 14 H 2.806346 3.886014 2.167334 2.518780 3.069980 15 C 2.537885 3.471316 2.957912 2.994531 2.716006 16 H 2.801820 3.209925 2.817233 2.465776 2.669496 17 H 2.820145 4.357959 2.958786 3.231131 2.344399 18 H 3.462608 3.990825 4.037096 4.012181 3.784808 19 O 2.411469 1.864025 3.576261 3.539426 4.045976 20 O 2.782110 0.970259 3.465585 3.009973 4.079207 21 O 1.322701 2.801297 2.421749 3.041022 3.223059 22 O 2.333330 2.037430 3.250335 3.421601 4.231527 23 H 2.753059 2.260514 3.939168 4.140304 4.820389 11 12 13 14 15 11 C 0.000000 12 H 1.089403 0.000000 13 H 1.089064 1.765938 0.000000 14 H 1.088280 1.757508 1.765873 0.000000 15 C 4.460309 4.836890 5.013664 4.997146 0.000000 16 H 4.323058 4.920508 4.720510 4.805001 1.087356 17 H 4.357335 4.580792 4.811681 5.093065 1.089749 18 H 5.536901 5.884881 6.101011 6.032496 1.088836 19 O 4.793777 5.202379 5.636566 4.819212 2.426416 20 O 4.633162 5.307835 5.316426 4.529406 2.851859 21 O 2.775235 2.837931 3.848852 2.643593 3.747129 22 O 3.548867 3.899814 4.521506 3.006283 4.407987 23 H 4.390270 4.634210 5.398360 3.929041 4.526043 16 17 18 19 20 16 H 0.000000 17 H 1.771387 0.000000 18 H 1.765241 1.767302 0.000000 19 O 2.725321 3.374509 2.632982 0.000000 20 O 2.568501 3.852173 3.203587 1.422499 0.000000 21 O 4.045058 4.065467 4.550197 2.861624 3.305594 22 O 4.477528 5.002861 5.092717 2.810332 2.847496 23 H 4.742348 5.196131 5.038043 2.558289 2.914098 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.909138 0.964674 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603460 -0.485346 1.636777 2 1 0 -1.257282 -1.374865 2.161250 3 1 0 -1.308379 0.391890 2.208564 4 1 0 -2.690340 -0.519311 1.570475 5 6 0 -1.004274 -0.447950 0.233366 6 6 0 0.496353 -0.239035 0.306736 7 1 0 -0.331732 1.499895 -1.445899 8 6 0 1.486153 -1.048503 -0.465744 9 1 0 1.310852 -0.865957 -1.534738 10 1 0 1.269984 -2.110003 -0.323609 11 6 0 2.938168 -0.751893 -0.119505 12 1 0 3.140237 -0.951887 0.932146 13 1 0 3.600316 -1.374360 -0.719635 14 1 0 3.182369 0.291528 -0.309216 15 6 0 -1.401430 -1.682270 -0.562948 16 1 0 -1.033240 -1.629360 -1.584701 17 1 0 -1.013978 -2.586635 -0.094377 18 1 0 -2.487907 -1.747873 -0.591738 19 8 0 -1.617263 0.724327 -0.341139 20 8 0 -1.096307 0.937598 -1.647517 21 8 0 0.927610 0.824949 0.963618 22 8 0 0.801421 2.068874 0.148889 23 1 0 0.026343 2.460940 0.568574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6067141 1.0924579 0.9477408 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.9944306602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.9786460593 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001993 0.000266 -0.001579 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167361144 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000285 -0.000000974 -0.000002440 2 1 0.000002066 0.000001638 0.000001067 3 1 0.000001331 0.000002317 0.000002236 4 1 0.000001277 0.000001615 0.000003118 5 6 -0.000023319 -0.000003972 0.000004909 6 6 0.000026480 -0.000005063 -0.000009250 7 1 0.000004940 0.000003033 -0.000000161 8 6 -0.000001611 -0.000003180 -0.000004586 9 1 -0.000002435 0.000001926 -0.000002450 10 1 -0.000002788 0.000002778 -0.000001308 11 6 -0.000000115 0.000000195 -0.000002133 12 1 -0.000000079 -0.000000151 -0.000001459 13 1 0.000001199 -0.000000857 -0.000001175 14 1 -0.000000887 -0.000000982 -0.000002400 15 6 0.000001474 -0.000000593 0.000000130 16 1 -0.000002204 -0.000001405 0.000000067 17 1 0.000001477 0.000002504 0.000003254 18 1 -0.000000546 0.000001058 0.000001556 19 8 0.000000943 -0.000009809 0.000021172 20 8 0.000000651 -0.000002474 -0.000019806 21 8 0.003693483 -0.024021885 0.013659389 22 8 -0.003715964 0.024019114 -0.013662546 23 1 0.000014343 0.000015167 0.000012814 ------------------------------------------------------------------- Cartesian Forces: Max 0.024021885 RMS 0.004746725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027885235 RMS 0.002721327 Search for a local minimum. Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 13 14 15 16 17 DE= -4.46D-06 DEPred=-5.18D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.8932D-01 1.0370D-01 Trust test= 8.60D-01 RLast= 3.46D-02 DXMaxT set to 1.13D-01 ITU= 1 -1 0 0 1 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00217 0.00258 0.00325 0.00398 0.00570 Eigenvalues --- 0.00838 0.01227 0.02315 0.02652 0.03820 Eigenvalues --- 0.04780 0.05285 0.05481 0.05504 0.05532 Eigenvalues --- 0.05573 0.05662 0.05774 0.06155 0.08211 Eigenvalues --- 0.09041 0.09786 0.13059 0.15755 0.15802 Eigenvalues --- 0.15935 0.15992 0.15999 0.16002 0.16005 Eigenvalues --- 0.16023 0.16096 0.16214 0.17620 0.18413 Eigenvalues --- 0.19705 0.22011 0.24441 0.26767 0.28927 Eigenvalues --- 0.29036 0.29458 0.30046 0.32041 0.33025 Eigenvalues --- 0.33559 0.34047 0.34172 0.34194 0.34225 Eigenvalues --- 0.34227 0.34266 0.34342 0.34426 0.34647 Eigenvalues --- 0.34960 0.41296 0.41538 0.48015 0.52103 Eigenvalues --- 0.53501 0.708041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.46081358D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92853 0.11604 -0.87800 0.79259 0.04083 Iteration 1 RMS(Cart)= 0.00058242 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R2 2.05586 0.00000 0.00002 -0.00001 0.00001 2.05587 R3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 R4 2.88453 0.00000 -0.00004 0.00002 -0.00002 2.88451 R5 2.86648 0.00001 0.00007 -0.00001 0.00006 2.86654 R6 2.87549 0.00000 -0.00001 -0.00001 -0.00003 2.87546 R7 2.72543 -0.00001 0.00003 -0.00001 0.00002 2.72545 R8 2.82302 0.00000 0.00006 -0.00005 0.00001 2.82302 R9 2.49954 0.00001 -0.00007 0.00006 -0.00001 2.49953 R10 1.83352 0.00001 0.00002 0.00000 0.00001 1.83354 R11 2.07595 0.00000 0.00001 0.00000 0.00001 2.07596 R12 2.06466 0.00000 -0.00002 0.00001 -0.00001 2.06465 R13 2.87599 0.00000 -0.00001 0.00000 -0.00001 2.87598 R14 2.05867 0.00000 0.00000 0.00000 0.00000 2.05868 R15 2.05803 0.00000 0.00001 0.00000 0.00000 2.05804 R16 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R17 2.05480 0.00000 0.00000 0.00000 0.00000 2.05481 R18 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R19 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 R20 2.68813 0.00002 0.00001 0.00005 0.00006 2.68819 R21 2.82010 0.02789 0.00000 0.00000 0.00000 2.82010 R22 1.82297 0.00000 0.00003 0.00001 0.00004 1.82301 A1 1.89575 0.00000 -0.00005 0.00002 -0.00003 1.89572 A2 1.89753 0.00000 0.00000 0.00001 0.00000 1.89754 A3 1.91558 0.00000 0.00000 -0.00001 -0.00001 1.91557 A4 1.90469 0.00000 -0.00003 0.00002 -0.00002 1.90468 A5 1.93585 0.00000 0.00005 -0.00003 0.00002 1.93587 A6 1.91392 0.00000 0.00004 0.00000 0.00003 1.91396 A7 1.92542 0.00000 0.00000 0.00002 0.00002 1.92545 A8 1.93780 0.00000 0.00006 -0.00004 0.00002 1.93783 A9 1.79191 0.00000 0.00001 0.00001 0.00002 1.79193 A10 1.97713 0.00000 0.00003 -0.00001 0.00002 1.97715 A11 1.90476 0.00000 -0.00012 -0.00002 -0.00013 1.90463 A12 1.91765 0.00000 0.00001 0.00003 0.00004 1.91769 A13 2.16016 -0.00001 -0.00006 0.00002 -0.00005 2.16012 A14 2.04582 0.00001 -0.00009 -0.00005 -0.00015 2.04567 A15 2.06763 0.00000 0.00011 0.00000 0.00011 2.06775 A16 1.88327 0.00000 -0.00008 0.00004 -0.00004 1.88323 A17 1.90507 0.00000 -0.00001 -0.00002 -0.00003 1.90504 A18 1.99204 0.00000 0.00002 -0.00003 -0.00001 1.99203 A19 1.83016 0.00000 0.00001 0.00000 0.00001 1.83017 A20 1.91904 0.00000 0.00003 0.00000 0.00003 1.91907 A21 1.92679 0.00000 0.00002 0.00002 0.00004 1.92683 A22 1.93993 0.00000 -0.00001 0.00000 -0.00001 1.93992 A23 1.92124 0.00000 0.00005 -0.00002 0.00003 1.92127 A24 1.94044 0.00000 -0.00001 0.00000 -0.00001 1.94044 A25 1.89047 0.00000 -0.00002 0.00001 -0.00001 1.89046 A26 1.87829 0.00000 -0.00001 0.00001 0.00000 1.87829 A27 1.89179 0.00000 -0.00001 0.00001 0.00000 1.89179 A28 1.94325 0.00000 0.00000 0.00001 0.00001 1.94326 A29 1.93410 -0.00001 -0.00002 -0.00004 -0.00006 1.93404 A30 1.89985 0.00000 0.00001 0.00001 0.00002 1.89987 A31 1.90078 0.00000 0.00000 0.00000 0.00001 1.90079 A32 1.89227 0.00000 -0.00001 0.00001 0.00000 1.89227 A33 1.89245 0.00000 0.00002 0.00000 0.00002 1.89248 A34 1.90925 -0.00001 -0.00001 0.00002 0.00001 1.90927 A35 1.75650 0.00000 -0.00006 0.00007 0.00002 1.75652 A36 1.95175 0.00001 0.00000 -0.00007 -0.00006 1.95169 A37 1.74081 0.00001 -0.00002 -0.00005 -0.00007 1.74074 D1 -1.17212 0.00000 -0.00024 0.00014 -0.00010 -1.17222 D2 1.03455 0.00000 -0.00015 0.00012 -0.00003 1.03452 D3 3.08300 0.00000 -0.00011 0.00015 0.00004 3.08304 D4 0.92275 0.00000 -0.00027 0.00014 -0.00013 0.92262 D5 3.12942 0.00000 -0.00019 0.00012 -0.00006 3.12935 D6 -1.10532 0.00000 -0.00015 0.00015 0.00000 -1.10532 D7 3.02768 0.00000 -0.00026 0.00014 -0.00011 3.02757 D8 -1.04883 0.00000 -0.00017 0.00012 -0.00005 -1.04888 D9 0.99961 0.00000 -0.00013 0.00015 0.00002 0.99963 D10 2.31702 0.00000 0.00076 0.00020 0.00096 2.31798 D11 -0.97539 0.00000 0.00040 -0.00006 0.00034 -0.97504 D12 0.13256 0.00000 0.00065 0.00023 0.00089 0.13345 D13 3.12334 0.00000 0.00030 -0.00003 0.00027 3.12361 D14 -2.00987 0.00000 0.00071 0.00021 0.00092 -2.00895 D15 0.98090 0.00000 0.00035 -0.00005 0.00031 0.98121 D16 3.07484 0.00000 -0.00033 0.00016 -0.00016 3.07467 D17 -1.08988 0.00000 -0.00034 0.00015 -0.00019 -1.09006 D18 0.98981 0.00000 -0.00032 0.00014 -0.00018 0.98963 D19 -1.03056 0.00000 -0.00025 0.00016 -0.00009 -1.03066 D20 1.08791 0.00000 -0.00026 0.00015 -0.00012 1.08779 D21 -3.11559 0.00000 -0.00025 0.00014 -0.00011 -3.11570 D22 1.10472 0.00000 -0.00037 0.00015 -0.00022 1.10449 D23 -3.05999 0.00000 -0.00039 0.00014 -0.00025 -3.06024 D24 -0.98031 0.00000 -0.00037 0.00013 -0.00024 -0.98055 D25 3.08771 0.00000 0.00001 0.00012 0.00013 3.08784 D26 1.04487 0.00000 0.00006 0.00009 0.00015 1.04502 D27 -1.13276 0.00000 0.00009 0.00009 0.00018 -1.13257 D28 1.10834 0.00000 -0.00036 0.00008 -0.00028 1.10806 D29 -0.87126 0.00000 -0.00033 0.00008 -0.00026 -0.87152 D30 -3.03632 0.00000 -0.00037 0.00009 -0.00028 -3.03660 D31 -1.88068 0.00000 0.00001 0.00035 0.00036 -1.88032 D32 2.42291 0.00000 0.00004 0.00034 0.00038 2.42329 D33 0.25785 0.00000 0.00001 0.00036 0.00036 0.25821 D34 -1.36919 -0.00001 0.00036 -0.00019 0.00017 -1.36901 D35 1.62985 -0.00001 0.00002 -0.00043 -0.00042 1.62943 D36 1.04885 0.00000 -0.00007 0.00000 -0.00007 1.04878 D37 -3.13975 0.00000 -0.00006 -0.00001 -0.00007 -3.13982 D38 -1.04317 0.00000 -0.00004 -0.00001 -0.00006 -1.04323 D39 -3.11547 0.00000 -0.00013 0.00003 -0.00011 -3.11558 D40 -1.02089 0.00000 -0.00013 0.00002 -0.00010 -1.02099 D41 1.07570 0.00000 -0.00011 0.00002 -0.00009 1.07560 D42 -1.10452 0.00000 -0.00009 0.00003 -0.00005 -1.10457 D43 0.99007 0.00000 -0.00008 0.00003 -0.00005 0.99002 D44 3.08665 0.00000 -0.00006 0.00002 -0.00004 3.08661 D45 -1.56222 0.00000 -0.00022 0.00005 -0.00016 -1.56238 D46 1.81151 0.00004 -0.00181 0.00013 -0.00168 1.80983 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002279 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-1.053917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532911 -0.678876 1.644110 2 1 0 -1.136562 -1.582881 2.104369 3 1 0 -1.267752 0.172853 2.266858 4 1 0 -2.618139 -0.759539 1.592812 5 6 0 -0.962355 -0.523663 0.236871 6 6 0 0.528222 -0.249459 0.300082 7 1 0 -0.411384 1.557086 -1.323255 8 6 0 1.539421 -0.959603 -0.539470 9 1 0 1.335551 -0.716763 -1.591268 10 1 0 1.375129 -2.037088 -0.463724 11 6 0 2.982531 -0.617732 -0.197779 12 1 0 3.213536 -0.875491 0.835178 13 1 0 3.661172 -1.168139 -0.847828 14 1 0 3.174715 0.446138 -0.322678 15 6 0 -1.317196 -1.721794 -0.631415 16 1 0 -0.971080 -1.586302 -1.653272 17 1 0 -0.879784 -2.635005 -0.228590 18 1 0 -2.399854 -1.836558 -0.647257 19 8 0 -1.639039 0.652909 -0.250836 20 8 0 -1.152969 0.973458 -1.548749 21 8 0 0.922151 0.789269 1.017989 22 8 0 0.723320 2.075617 0.288036 23 1 0 -0.061963 2.401981 0.743504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089108 0.000000 3 H 1.087918 1.768110 0.000000 4 H 1.089430 1.770494 1.774045 0.000000 5 C 1.526416 2.154029 2.167775 2.153098 0.000000 6 C 2.497815 2.793738 2.696679 3.439610 1.516906 7 H 3.881056 4.704666 3.941875 4.328968 2.658397 8 C 3.779689 3.813036 4.127730 4.676746 2.655491 9 H 4.324023 4.529817 4.738538 5.076599 2.942746 10 H 3.839844 3.620773 4.395991 4.669867 2.871432 11 C 4.877038 4.816464 4.976381 5.881651 3.969873 12 H 4.818898 4.586350 4.819821 5.881826 4.233181 13 H 5.781663 5.648516 5.982794 6.749327 4.792591 14 H 5.224523 5.347390 5.149358 6.219317 4.285902 15 C 2.512414 2.745258 3.462964 2.750558 1.521628 16 H 3.465805 3.761284 4.306978 3.732746 2.168391 17 H 2.785681 2.572080 3.776486 3.139546 2.163617 18 H 2.709646 3.038372 3.716376 2.495101 2.138172 19 O 2.318563 3.286066 2.589805 2.520453 1.442248 20 O 3.615095 4.458746 3.900386 3.875488 2.337979 21 O 2.928276 3.323494 2.595249 3.906773 2.425963 22 O 3.810085 4.488077 3.391257 4.572297 3.098447 23 H 3.530787 4.345784 2.956949 4.153380 3.102704 6 7 8 9 10 6 C 0.000000 7 H 2.604167 0.000000 8 C 1.493879 3.279281 0.000000 9 H 2.108876 2.879931 1.098551 0.000000 10 H 2.120441 4.104694 1.092567 1.736715 0.000000 11 C 2.531229 4.185115 1.521905 2.159666 2.160796 12 H 2.808764 4.869939 2.167808 3.072403 2.533021 13 H 3.460787 4.923271 2.154159 2.482933 2.475602 14 H 2.806351 3.885288 2.167324 2.518766 3.069987 15 C 2.537917 3.471339 2.957980 2.994741 2.715905 16 H 2.801901 3.209838 2.817077 2.465865 2.668882 17 H 2.820072 4.357903 2.959083 3.231758 2.344659 18 H 3.462652 3.990965 4.037146 4.012274 3.784758 19 O 2.411389 1.864069 3.575768 3.538495 4.045567 20 O 2.782105 0.970267 3.464728 3.008553 4.078229 21 O 1.322696 2.801657 2.421829 3.040930 3.223191 22 O 2.333278 2.037814 3.250130 3.421110 4.231352 23 H 2.752285 2.259964 3.938363 4.138934 4.819540 11 12 13 14 15 11 C 0.000000 12 H 1.089405 0.000000 13 H 1.089066 1.765936 0.000000 14 H 1.088281 1.757509 1.765875 0.000000 15 C 4.460341 4.836802 5.013733 4.997250 0.000000 16 H 4.322919 4.920228 4.720314 4.805092 1.087357 17 H 4.357501 4.580695 4.812010 5.093256 1.089748 18 H 5.536933 5.884845 6.101069 6.032567 1.088839 19 O 4.793355 5.202203 5.636032 4.818728 2.426446 20 O 4.632426 5.307362 5.315420 4.528815 2.851817 21 O 2.775412 2.838184 3.849020 2.643704 3.747085 22 O 3.548827 3.899945 4.521406 3.006244 4.407882 23 H 4.390173 4.634557 5.398132 3.929140 4.524548 16 17 18 19 20 16 H 0.000000 17 H 1.771393 0.000000 18 H 1.765244 1.767318 0.000000 19 O 2.725264 3.374514 2.633142 0.000000 20 O 2.568343 3.852073 3.203685 1.422531 0.000000 21 O 4.045157 4.065290 4.550135 2.861504 3.305782 22 O 4.477647 5.002680 5.092553 2.809844 2.847630 23 H 4.741037 5.194712 5.036384 2.556391 2.912971 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.909100 0.964694 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603990 -0.484147 1.636711 2 1 0 -1.258213 -1.373439 2.161834 3 1 0 -1.308841 0.393341 2.208084 4 1 0 -2.690861 -0.517843 1.570118 5 6 0 -1.004347 -0.447776 0.233482 6 6 0 0.496326 -0.239080 0.307165 7 1 0 -0.330806 1.498860 -1.447002 8 6 0 1.486098 -1.048496 -0.465411 9 1 0 1.310748 -0.865811 -1.534379 10 1 0 1.269869 -2.109993 -0.323379 11 6 0 2.938116 -0.751949 -0.119152 12 1 0 3.140163 -0.951989 0.932496 13 1 0 3.600271 -1.374406 -0.719289 14 1 0 3.182343 0.291476 -0.308815 15 6 0 -1.401522 -1.682476 -0.562207 16 1 0 -1.033124 -1.630208 -1.583919 17 1 0 -1.014252 -2.586594 -0.093013 18 1 0 -2.488004 -1.747963 -0.591174 19 8 0 -1.616789 0.724346 -0.341954 20 8 0 -1.095457 0.936569 -1.648388 21 8 0 0.927405 0.825090 0.963852 22 8 0 0.801278 2.068750 0.148710 23 1 0 0.025130 2.460078 0.567149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6067485 1.0924480 0.9478995 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0064910763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.9907050111 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000206 0.000092 0.000031 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167361066 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001677 0.000002519 0.000002101 2 1 0.000001438 0.000001372 0.000000075 3 1 0.000001435 0.000000397 0.000000155 4 1 0.000002017 0.000000539 0.000000697 5 6 0.000004435 -0.000005292 0.000005440 6 6 -0.000003561 -0.000019309 -0.000020917 7 1 -0.000002478 -0.000003414 -0.000001502 8 6 -0.000004411 0.000002751 0.000001752 9 1 0.000000925 0.000000317 -0.000000251 10 1 -0.000000497 0.000000959 -0.000001734 11 6 0.000002698 0.000000003 -0.000001187 12 1 -0.000000161 0.000000043 -0.000002010 13 1 -0.000000648 -0.000000080 -0.000001167 14 1 -0.000000725 -0.000001303 -0.000002086 15 6 -0.000001306 0.000000110 -0.000000186 16 1 -0.000001880 -0.000001835 0.000001820 17 1 -0.000000157 0.000000044 0.000002023 18 1 0.000000679 -0.000000395 0.000001437 19 8 -0.000014353 -0.000006584 -0.000000771 20 8 0.000001809 0.000001825 0.000000935 21 8 0.003714292 -0.024006042 0.013650350 22 8 -0.003727282 0.024012160 -0.013641786 23 1 0.000029407 0.000021216 0.000006814 ------------------------------------------------------------------- Cartesian Forces: Max 0.024012160 RMS 0.004744173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027876823 RMS 0.002720520 Search for a local minimum. Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 13 14 15 16 17 18 DE= 7.79D-08 DEPred=-1.05D-07 R=-7.39D-01 Trust test=-7.39D-01 RLast= 2.66D-03 DXMaxT set to 5.63D-02 ITU= -1 1 -1 0 0 1 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00079 0.00259 0.00322 0.00401 0.00412 Eigenvalues --- 0.00604 0.01078 0.02142 0.02569 0.03818 Eigenvalues --- 0.04652 0.05230 0.05473 0.05504 0.05533 Eigenvalues --- 0.05573 0.05667 0.05763 0.06146 0.07932 Eigenvalues --- 0.09106 0.09656 0.12982 0.15233 0.15787 Eigenvalues --- 0.15897 0.15985 0.16000 0.16001 0.16004 Eigenvalues --- 0.16040 0.16108 0.16369 0.16683 0.18177 Eigenvalues --- 0.19618 0.22243 0.24236 0.26592 0.27569 Eigenvalues --- 0.28922 0.29113 0.29452 0.32755 0.33160 Eigenvalues --- 0.33925 0.34158 0.34186 0.34194 0.34214 Eigenvalues --- 0.34263 0.34341 0.34446 0.34603 0.34782 Eigenvalues --- 0.35154 0.37204 0.43247 0.46030 0.52167 Eigenvalues --- 0.54030 0.694211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.46254546D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85553 -0.70409 0.17799 -0.34784 0.01841 Iteration 1 RMS(Cart)= 0.00144070 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00000 0.00000 -0.00002 -0.00002 2.05810 R2 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 R3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05873 R4 2.88451 0.00000 0.00002 0.00008 0.00009 2.88460 R5 2.86654 0.00001 0.00002 -0.00002 0.00000 2.86654 R6 2.87546 0.00000 0.00003 0.00006 0.00009 2.87555 R7 2.72545 0.00000 -0.00016 -0.00012 -0.00028 2.72517 R8 2.82302 -0.00001 -0.00002 -0.00004 -0.00006 2.82297 R9 2.49953 0.00004 0.00004 0.00007 0.00012 2.49965 R10 1.83354 0.00000 0.00001 -0.00004 -0.00002 1.83352 R11 2.07596 0.00000 0.00000 0.00002 0.00001 2.07597 R12 2.06465 0.00000 0.00002 -0.00002 -0.00001 2.06465 R13 2.87598 0.00000 0.00001 0.00005 0.00005 2.87603 R14 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R15 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05803 R16 2.05655 0.00000 0.00000 -0.00001 -0.00001 2.05654 R17 2.05481 0.00000 0.00000 -0.00002 -0.00002 2.05479 R18 2.05933 0.00000 0.00000 0.00000 0.00000 2.05932 R19 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R20 2.68819 0.00000 0.00002 0.00002 0.00004 2.68823 R21 2.82010 0.02788 0.00000 0.00000 0.00000 2.82010 R22 1.82301 -0.00001 -0.00004 -0.00001 -0.00005 1.82296 A1 1.89572 0.00000 0.00006 0.00005 0.00010 1.89582 A2 1.89754 0.00000 0.00001 0.00001 0.00002 1.89756 A3 1.91557 0.00000 0.00000 -0.00004 -0.00004 1.91552 A4 1.90468 0.00000 0.00000 0.00002 0.00002 1.90469 A5 1.93587 0.00000 -0.00005 -0.00004 -0.00009 1.93578 A6 1.91396 0.00000 -0.00001 0.00000 0.00000 1.91395 A7 1.92545 0.00000 -0.00001 -0.00008 -0.00009 1.92536 A8 1.93783 0.00000 -0.00002 -0.00005 -0.00007 1.93776 A9 1.79193 0.00000 0.00004 -0.00001 0.00003 1.79196 A10 1.97715 -0.00001 -0.00004 0.00002 -0.00002 1.97713 A11 1.90463 0.00001 -0.00004 -0.00006 -0.00010 1.90453 A12 1.91769 0.00000 0.00008 0.00018 0.00026 1.91795 A13 2.16012 -0.00001 0.00003 0.00015 0.00017 2.16029 A14 2.04567 0.00005 -0.00007 -0.00014 -0.00021 2.04546 A15 2.06775 -0.00004 0.00003 -0.00001 0.00002 2.06776 A16 1.88323 0.00000 0.00002 0.00006 0.00008 1.88331 A17 1.90504 0.00000 -0.00001 0.00003 0.00002 1.90506 A18 1.99203 -0.00001 -0.00002 0.00001 -0.00001 1.99202 A19 1.83017 0.00000 -0.00002 -0.00002 -0.00004 1.83013 A20 1.91907 0.00000 0.00002 -0.00008 -0.00007 1.91900 A21 1.92683 0.00000 0.00001 0.00001 0.00002 1.92684 A22 1.93992 0.00000 -0.00001 -0.00002 -0.00002 1.93990 A23 1.92127 0.00000 0.00001 -0.00002 -0.00001 1.92126 A24 1.94044 0.00000 -0.00001 0.00002 0.00001 1.94045 A25 1.89046 0.00000 0.00000 0.00000 0.00000 1.89046 A26 1.87829 0.00000 0.00000 0.00003 0.00003 1.87832 A27 1.89179 0.00000 0.00000 0.00000 0.00000 1.89179 A28 1.94326 0.00000 0.00002 0.00007 0.00010 1.94336 A29 1.93404 0.00000 -0.00001 -0.00001 -0.00002 1.93402 A30 1.89987 0.00000 -0.00001 -0.00004 -0.00005 1.89982 A31 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A32 1.89227 0.00000 -0.00001 0.00000 -0.00001 1.89226 A33 1.89248 0.00000 0.00001 -0.00004 -0.00003 1.89245 A34 1.90927 0.00000 -0.00003 0.00002 -0.00001 1.90925 A35 1.75652 0.00000 -0.00008 0.00017 0.00009 1.75661 A36 1.95169 0.00003 -0.00021 -0.00006 -0.00027 1.95142 A37 1.74074 0.00002 -0.00011 -0.00013 -0.00024 1.74051 D1 -1.17222 0.00001 0.00021 0.00056 0.00077 -1.17144 D2 1.03452 0.00000 0.00014 0.00049 0.00063 1.03515 D3 3.08304 -0.00001 0.00025 0.00067 0.00091 3.08395 D4 0.92262 0.00001 0.00025 0.00057 0.00082 0.92343 D5 3.12935 0.00000 0.00017 0.00050 0.00067 3.13003 D6 -1.10532 -0.00001 0.00028 0.00068 0.00096 -1.10436 D7 3.02757 0.00001 0.00021 0.00057 0.00078 3.02834 D8 -1.04888 0.00000 0.00013 0.00050 0.00063 -1.04825 D9 0.99963 0.00000 0.00024 0.00068 0.00092 1.00055 D10 2.31798 0.00000 -0.00027 0.00010 -0.00017 2.31781 D11 -0.97504 0.00000 -0.00042 0.00009 -0.00032 -0.97537 D12 0.13345 0.00000 -0.00021 0.00022 0.00001 0.13346 D13 3.12361 0.00000 -0.00035 0.00021 -0.00015 3.12346 D14 -2.00895 0.00000 -0.00025 0.00002 -0.00023 -2.00918 D15 0.98121 0.00000 -0.00039 0.00001 -0.00039 0.98082 D16 3.07467 0.00000 0.00007 0.00085 0.00092 3.07559 D17 -1.09006 0.00000 0.00008 0.00089 0.00097 -1.08909 D18 0.98963 0.00000 0.00008 0.00082 0.00090 0.99053 D19 -1.03066 0.00000 0.00001 0.00072 0.00073 -1.02993 D20 1.08779 0.00000 0.00002 0.00076 0.00078 1.08858 D21 -3.11570 0.00000 0.00002 0.00069 0.00071 -3.11499 D22 1.10449 0.00000 -0.00001 0.00079 0.00078 1.10527 D23 -3.06024 0.00000 0.00000 0.00083 0.00083 -3.05941 D24 -0.98055 0.00000 -0.00001 0.00076 0.00075 -0.97979 D25 3.08784 0.00000 0.00012 -0.00015 -0.00003 3.08781 D26 1.04502 0.00000 0.00013 -0.00004 0.00010 1.04512 D27 -1.13257 0.00000 0.00016 -0.00014 0.00002 -1.13255 D28 1.10806 0.00001 -0.00025 0.00187 0.00162 1.10967 D29 -0.87152 0.00001 -0.00023 0.00184 0.00161 -0.86990 D30 -3.03660 0.00001 -0.00022 0.00181 0.00159 -3.03502 D31 -1.88032 0.00000 -0.00009 0.00189 0.00179 -1.87852 D32 2.42329 0.00000 -0.00007 0.00186 0.00179 2.42509 D33 0.25821 0.00000 -0.00007 0.00183 0.00176 0.25997 D34 -1.36901 -0.00002 -0.00189 -0.00052 -0.00241 -1.37142 D35 1.62943 -0.00001 -0.00203 -0.00052 -0.00254 1.62688 D36 1.04878 0.00000 -0.00002 -0.00006 -0.00008 1.04870 D37 -3.13982 0.00000 -0.00001 -0.00009 -0.00010 -3.13992 D38 -1.04323 0.00000 -0.00001 -0.00009 -0.00010 -1.04333 D39 -3.11558 0.00000 0.00001 -0.00004 -0.00003 -3.11561 D40 -1.02099 0.00000 0.00002 -0.00007 -0.00006 -1.02105 D41 1.07560 0.00000 0.00002 -0.00008 -0.00005 1.07555 D42 -1.10457 0.00000 0.00000 -0.00011 -0.00011 -1.10468 D43 0.99002 0.00000 0.00000 -0.00014 -0.00013 0.98988 D44 3.08661 0.00000 0.00001 -0.00014 -0.00013 3.08648 D45 -1.56238 0.00000 0.00003 0.00021 0.00024 -1.56214 D46 1.80983 0.00006 0.00478 0.00020 0.00498 1.81481 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006733 0.001800 NO RMS Displacement 0.001441 0.001200 NO Predicted change in Energy=-2.114164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532727 -0.679511 1.644309 2 1 0 -1.135282 -1.583031 2.104553 3 1 0 -1.268290 0.172646 2.266768 4 1 0 -2.617885 -0.761328 1.593308 5 6 0 -0.962691 -0.523898 0.236851 6 6 0 0.527812 -0.249201 0.299723 7 1 0 -0.412409 1.556941 -1.323107 8 6 0 1.539224 -0.958864 -0.539927 9 1 0 1.336229 -0.714814 -1.591622 10 1 0 1.374410 -2.036357 -0.465493 11 6 0 2.982283 -0.617980 -0.196915 12 1 0 3.212452 -0.876894 0.835942 13 1 0 3.661105 -1.168055 -0.847047 14 1 0 3.175042 0.445920 -0.320626 15 6 0 -1.317314 -1.722204 -0.631370 16 1 0 -0.970861 -1.587022 -1.653142 17 1 0 -0.880151 -2.635368 -0.228173 18 1 0 -2.399978 -1.836864 -0.647537 19 8 0 -1.639707 0.652500 -0.250373 20 8 0 -1.154095 0.973383 -1.548396 21 8 0 0.921299 0.789873 1.017486 22 8 0 0.724694 2.075551 0.285753 23 1 0 -0.058400 2.404997 0.742720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089099 0.000000 3 H 1.087912 1.768165 0.000000 4 H 1.089432 1.770502 1.774052 0.000000 5 C 1.526465 2.154034 2.167747 2.153141 0.000000 6 C 2.497779 2.793277 2.696888 3.439628 1.516908 7 H 3.881029 4.704341 3.941574 4.329431 2.658227 8 C 3.779657 3.812590 4.127952 4.676673 2.655590 9 H 4.324744 4.530329 4.739018 5.077496 2.943603 10 H 3.839758 3.620662 4.396454 4.669345 2.871038 11 C 4.876393 4.814813 4.976163 5.881099 3.969865 12 H 4.817587 4.583754 4.819320 5.880458 4.232651 13 H 5.781127 5.647077 5.982664 6.748813 4.792626 14 H 5.224046 5.345749 5.149028 6.219212 4.286277 15 C 2.512435 2.745502 3.462956 2.750266 1.521677 16 H 3.465899 3.761293 4.307040 3.732814 2.168495 17 H 2.785215 2.571792 3.776285 3.138398 2.163646 18 H 2.710009 3.039389 3.716453 2.495125 2.138180 19 O 2.318516 3.285988 2.589249 2.520893 1.442099 20 O 3.615078 4.458660 3.899962 3.875850 2.337861 21 O 2.928180 3.322937 2.595376 3.906868 2.425861 22 O 3.812085 4.489184 3.393738 4.574977 3.099484 23 H 3.535632 4.349556 2.961410 4.159336 3.106778 6 7 8 9 10 6 C 0.000000 7 H 2.603794 0.000000 8 C 1.493850 3.278951 0.000000 9 H 2.108915 2.879360 1.098559 0.000000 10 H 2.120427 4.103659 1.092564 1.736693 0.000000 11 C 2.531220 4.185991 1.521932 2.159648 2.160830 12 H 2.808705 4.870797 2.167816 3.072385 2.533079 13 H 3.460766 4.923998 2.154174 2.482915 2.475582 14 H 2.806396 3.887048 2.167351 2.518723 3.070010 15 C 2.537944 3.471332 2.958185 2.996366 2.715066 16 H 2.801689 3.210187 2.816799 2.467224 2.666966 17 H 2.820430 4.358110 2.959938 3.234172 2.344820 18 H 3.462647 3.990581 4.037298 4.013669 3.784037 19 O 2.411184 1.864144 3.575743 3.539025 4.044889 20 O 2.781918 0.970254 3.464759 3.008919 4.077321 21 O 1.322759 2.800990 2.421868 3.040345 3.223680 22 O 2.333117 2.037250 3.248520 3.418282 4.230165 23 H 2.754026 2.261008 3.938672 4.138522 4.820617 11 12 13 14 15 11 C 0.000000 12 H 1.089407 0.000000 13 H 1.089062 1.765932 0.000000 14 H 1.088275 1.757522 1.765868 0.000000 15 C 4.460336 4.835942 5.013806 4.997858 0.000000 16 H 4.322844 4.919342 4.720215 4.805930 1.087346 17 H 4.357663 4.579735 4.812382 5.093867 1.089747 18 H 5.536918 5.884014 6.101134 6.033143 1.088838 19 O 4.793721 5.202170 5.636404 4.819691 2.426585 20 O 4.633417 5.308043 5.316371 4.530680 2.851976 21 O 2.775693 2.839093 3.849221 2.643522 3.747084 22 O 3.547504 3.899818 4.519594 3.004597 4.408385 23 H 4.389425 4.634433 5.397108 3.927319 4.528441 16 17 18 19 20 16 H 0.000000 17 H 1.771382 0.000000 18 H 1.765230 1.767299 0.000000 19 O 2.725908 3.374536 2.632999 0.000000 20 O 2.569089 3.852417 3.203320 1.422551 0.000000 21 O 4.045015 4.065607 4.550046 2.860959 3.305251 22 O 4.477573 5.003240 5.093289 2.811209 2.847583 23 H 4.744360 5.198383 5.040752 2.560861 2.915352 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.908908 0.964670 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603888 -0.485655 1.636618 2 1 0 -1.257468 -1.375280 2.160734 3 1 0 -1.308938 0.391487 2.208614 4 1 0 -2.690768 -0.519815 1.570387 5 6 0 -1.004756 -0.447670 0.233161 6 6 0 0.495988 -0.239407 0.306663 7 1 0 -0.330873 1.500567 -1.445061 8 6 0 1.485534 -1.048056 -0.466947 9 1 0 1.311189 -0.862934 -1.535668 10 1 0 1.268224 -2.109657 -0.327390 11 6 0 2.937605 -0.753583 -0.119020 12 1 0 3.138678 -0.956004 0.932361 13 1 0 3.599600 -1.375431 -0.719955 14 1 0 3.182957 0.289993 -0.306355 15 6 0 -1.402421 -1.681460 -0.563789 16 1 0 -1.033697 -1.628596 -1.585342 17 1 0 -1.015888 -2.586221 -0.095231 18 1 0 -2.488935 -1.746235 -0.593130 19 8 0 -1.616915 0.725290 -0.340490 20 8 0 -1.095937 0.939003 -1.646844 21 8 0 0.927246 0.824164 0.964329 22 8 0 0.804001 2.067899 0.148860 23 1 0 0.030389 2.462261 0.569087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6068623 1.0924164 0.9477585 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.9956111429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.9798265836 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000461 -0.000069 0.000259 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167361235 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002515 0.000005419 -0.000024591 2 1 0.000000668 -0.000001987 0.000007354 3 1 0.000002674 -0.000003376 0.000002966 4 1 0.000002626 0.000002750 0.000002123 5 6 0.000024401 -0.000046405 0.000035895 6 6 0.000000237 -0.000008870 0.000011491 7 1 0.000002438 0.000003021 0.000017556 8 6 0.000005347 -0.000005683 -0.000000283 9 1 -0.000007705 0.000004923 0.000000884 10 1 0.000000239 0.000007243 0.000002650 11 6 -0.000006538 -0.000001237 -0.000001369 12 1 0.000000227 0.000000142 -0.000001015 13 1 0.000001827 -0.000001284 -0.000002421 14 1 -0.000001394 0.000000728 -0.000002477 15 6 -0.000011653 0.000024755 0.000007550 16 1 0.000000213 0.000004686 -0.000006123 17 1 0.000004954 0.000000958 0.000003474 18 1 -0.000000708 -0.000001412 0.000001330 19 8 -0.000014298 0.000027890 -0.000027801 20 8 -0.000022512 -0.000019564 -0.000018737 21 8 0.003692804 -0.024020045 0.013659512 22 8 -0.003682324 0.024011892 -0.013663209 23 1 0.000010991 0.000015457 -0.000004760 ------------------------------------------------------------------- Cartesian Forces: Max 0.024020045 RMS 0.004745715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027884107 RMS 0.002721229 Search for a local minimum. Step number 19 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 13 14 15 16 17 18 19 DE= -1.69D-07 DEPred=-2.11D-07 R= 8.01D-01 Trust test= 8.01D-01 RLast= 8.20D-03 DXMaxT set to 5.63D-02 ITU= 0 -1 1 -1 0 0 1 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00176 0.00257 0.00323 0.00373 0.00411 Eigenvalues --- 0.00607 0.01227 0.01876 0.02610 0.03836 Eigenvalues --- 0.04615 0.05298 0.05477 0.05504 0.05532 Eigenvalues --- 0.05573 0.05674 0.05780 0.06156 0.08123 Eigenvalues --- 0.09173 0.09696 0.13000 0.15479 0.15826 Eigenvalues --- 0.15911 0.15989 0.16001 0.16005 0.16012 Eigenvalues --- 0.16030 0.16054 0.16346 0.17153 0.18567 Eigenvalues --- 0.19796 0.22373 0.24288 0.26334 0.28064 Eigenvalues --- 0.29001 0.29233 0.30663 0.32839 0.33053 Eigenvalues --- 0.33922 0.34112 0.34184 0.34200 0.34216 Eigenvalues --- 0.34226 0.34318 0.34373 0.34448 0.34641 Eigenvalues --- 0.34975 0.40784 0.42057 0.50337 0.52186 Eigenvalues --- 0.54160 0.657861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.46036184D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27251 1.50909 -0.55186 0.14623 -0.37596 Iteration 1 RMS(Cart)= 0.00057985 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 0.00000 0.00001 0.00000 0.00001 2.05811 R2 2.05586 0.00000 0.00001 -0.00001 0.00000 2.05585 R3 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 R4 2.88460 -0.00002 -0.00006 -0.00003 -0.00008 2.88452 R5 2.86654 0.00002 0.00002 0.00003 0.00005 2.86659 R6 2.87555 -0.00002 -0.00004 -0.00002 -0.00007 2.87549 R7 2.72517 0.00004 0.00005 0.00005 0.00010 2.72528 R8 2.82297 -0.00001 0.00002 -0.00003 -0.00001 2.82296 R9 2.49965 0.00001 -0.00005 0.00002 -0.00003 2.49962 R10 1.83352 0.00001 0.00003 -0.00001 0.00002 1.83353 R11 2.07597 0.00000 -0.00001 0.00000 -0.00001 2.07596 R12 2.06465 -0.00001 0.00002 -0.00003 -0.00001 2.06464 R13 2.87603 0.00000 -0.00003 0.00000 -0.00004 2.87600 R14 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R15 2.05803 0.00000 0.00001 -0.00001 0.00000 2.05803 R16 2.05654 0.00000 0.00001 -0.00001 0.00000 2.05655 R17 2.05479 0.00001 0.00002 0.00000 0.00001 2.05480 R18 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R19 2.05761 0.00000 0.00000 -0.00001 0.00000 2.05760 R20 2.68823 -0.00001 -0.00001 0.00002 0.00001 2.68824 R21 2.82010 0.02788 0.00000 0.00000 0.00000 2.82010 R22 1.82296 0.00000 0.00000 -0.00001 -0.00001 1.82295 A1 1.89582 -0.00001 -0.00003 -0.00002 -0.00004 1.89578 A2 1.89756 0.00000 -0.00001 0.00000 -0.00001 1.89755 A3 1.91552 0.00001 0.00003 0.00001 0.00004 1.91556 A4 1.90469 0.00000 -0.00002 0.00000 -0.00001 1.90468 A5 1.93578 0.00000 0.00001 0.00001 0.00002 1.93580 A6 1.91395 0.00000 0.00000 -0.00001 0.00000 1.91395 A7 1.92536 0.00000 0.00005 0.00002 0.00007 1.92543 A8 1.93776 0.00001 0.00003 -0.00002 0.00002 1.93777 A9 1.79196 0.00000 0.00002 -0.00002 0.00001 1.79196 A10 1.97713 0.00000 -0.00002 0.00003 0.00001 1.97714 A11 1.90453 0.00002 0.00004 0.00000 0.00004 1.90457 A12 1.91795 -0.00002 -0.00011 -0.00003 -0.00015 1.91780 A13 2.16029 -0.00002 -0.00010 0.00002 -0.00008 2.16021 A14 2.04546 0.00004 0.00008 0.00000 0.00008 2.04554 A15 2.06776 -0.00003 0.00002 -0.00006 -0.00004 2.06772 A16 1.88331 0.00000 -0.00004 -0.00003 -0.00008 1.88323 A17 1.90506 0.00000 -0.00002 0.00001 0.00000 1.90506 A18 1.99202 0.00000 -0.00001 -0.00002 -0.00003 1.99200 A19 1.83013 0.00000 0.00001 0.00003 0.00004 1.83017 A20 1.91900 0.00001 0.00006 -0.00001 0.00006 1.91906 A21 1.92684 0.00000 0.00000 0.00002 0.00002 1.92686 A22 1.93990 0.00000 0.00001 -0.00001 0.00000 1.93990 A23 1.92126 0.00000 0.00002 0.00001 0.00003 1.92129 A24 1.94045 0.00000 -0.00002 -0.00001 -0.00002 1.94042 A25 1.89046 0.00000 0.00000 0.00000 0.00000 1.89046 A26 1.87832 0.00000 -0.00002 0.00001 -0.00001 1.87830 A27 1.89179 0.00000 0.00000 0.00000 0.00000 1.89179 A28 1.94336 -0.00001 -0.00005 0.00000 -0.00005 1.94330 A29 1.93402 -0.00001 0.00000 -0.00002 -0.00002 1.93400 A30 1.89982 0.00000 0.00002 0.00002 0.00004 1.89987 A31 1.90079 0.00000 0.00000 0.00001 0.00001 1.90080 A32 1.89226 0.00000 0.00000 0.00000 0.00000 1.89226 A33 1.89245 0.00000 0.00003 -0.00001 0.00002 1.89248 A34 1.90925 0.00000 -0.00002 0.00004 0.00003 1.90928 A35 1.75661 -0.00003 -0.00014 0.00002 -0.00011 1.75650 A36 1.95142 0.00002 0.00001 -0.00001 -0.00001 1.95141 A37 1.74051 0.00003 0.00007 0.00003 0.00010 1.74060 D1 -1.17144 0.00001 -0.00035 -0.00013 -0.00048 -1.17193 D2 1.03515 0.00001 -0.00032 -0.00008 -0.00040 1.03475 D3 3.08395 -0.00001 -0.00043 -0.00013 -0.00056 3.08339 D4 0.92343 0.00001 -0.00036 -0.00014 -0.00049 0.92294 D5 3.13003 0.00001 -0.00032 -0.00009 -0.00041 3.12961 D6 -1.10436 -0.00001 -0.00043 -0.00014 -0.00057 -1.10493 D7 3.02834 0.00001 -0.00037 -0.00013 -0.00050 3.02785 D8 -1.04825 0.00001 -0.00033 -0.00008 -0.00041 -1.04866 D9 1.00055 -0.00001 -0.00044 -0.00013 -0.00057 0.99998 D10 2.31781 0.00000 -0.00012 0.00019 0.00007 2.31788 D11 -0.97537 0.00000 -0.00017 -0.00009 -0.00026 -0.97563 D12 0.13346 -0.00001 -0.00019 0.00017 -0.00002 0.13344 D13 3.12346 -0.00001 -0.00024 -0.00012 -0.00035 3.12311 D14 -2.00918 0.00001 -0.00005 0.00018 0.00013 -2.00905 D15 0.98082 0.00001 -0.00010 -0.00010 -0.00020 0.98062 D16 3.07559 0.00000 -0.00058 -0.00002 -0.00060 3.07499 D17 -1.08909 -0.00001 -0.00061 -0.00003 -0.00064 -1.08973 D18 0.99053 0.00000 -0.00055 -0.00004 -0.00059 0.98994 D19 -1.02993 0.00000 -0.00050 0.00002 -0.00048 -1.03041 D20 1.08858 0.00000 -0.00053 0.00001 -0.00052 1.08806 D21 -3.11499 0.00000 -0.00048 0.00000 -0.00048 -3.11546 D22 1.10527 0.00000 -0.00056 0.00002 -0.00054 1.10473 D23 -3.05941 0.00000 -0.00059 0.00001 -0.00057 -3.05998 D24 -0.97979 0.00000 -0.00053 0.00001 -0.00053 -0.98032 D25 3.08781 0.00001 0.00019 0.00008 0.00026 3.08807 D26 1.04512 0.00000 0.00010 0.00006 0.00016 1.04528 D27 -1.13255 0.00001 0.00018 0.00004 0.00022 -1.13233 D28 1.10967 0.00000 -0.00135 0.00040 -0.00095 1.10872 D29 -0.86990 0.00000 -0.00133 0.00038 -0.00096 -0.87086 D30 -3.03502 0.00000 -0.00131 0.00036 -0.00095 -3.03597 D31 -1.87852 0.00000 -0.00131 0.00069 -0.00062 -1.87915 D32 2.42509 0.00000 -0.00129 0.00066 -0.00063 2.42446 D33 0.25997 0.00000 -0.00127 0.00064 -0.00063 0.25935 D34 -1.37142 0.00000 0.00005 -0.00003 0.00002 -1.37141 D35 1.62688 -0.00001 -0.00001 -0.00029 -0.00030 1.62658 D36 1.04870 0.00000 0.00004 -0.00001 0.00003 1.04873 D37 -3.13992 0.00000 0.00006 -0.00001 0.00005 -3.13987 D38 -1.04333 0.00000 0.00007 -0.00001 0.00006 -1.04327 D39 -3.11561 0.00000 0.00002 -0.00007 -0.00004 -3.11566 D40 -1.02105 0.00000 0.00004 -0.00007 -0.00002 -1.02107 D41 1.07555 0.00000 0.00005 -0.00007 -0.00002 1.07553 D42 -1.10468 0.00000 0.00007 -0.00002 0.00004 -1.10464 D43 0.98988 0.00000 0.00009 -0.00003 0.00007 0.98995 D44 3.08648 0.00000 0.00010 -0.00002 0.00007 3.08655 D45 -1.56214 0.00000 -0.00015 0.00012 -0.00002 -1.56216 D46 1.81481 0.00002 0.00056 0.00008 0.00065 1.81545 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001911 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-3.763076D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533063 -0.679640 1.644240 2 1 0 -1.136232 -1.583502 2.104357 3 1 0 -1.268264 0.172188 2.266994 4 1 0 -2.618254 -0.760819 1.593017 5 6 0 -0.962701 -0.523982 0.236967 6 6 0 0.527850 -0.249455 0.300100 7 1 0 -0.412169 1.556758 -1.323042 8 6 0 1.539220 -0.959176 -0.539544 9 1 0 1.335696 -0.715696 -1.591262 10 1 0 1.374829 -2.036685 -0.464491 11 6 0 2.982244 -0.617561 -0.197199 12 1 0 3.212872 -0.875882 0.835701 13 1 0 3.661085 -1.167656 -0.847299 14 1 0 3.174513 0.446363 -0.321475 15 6 0 -1.317339 -1.722082 -0.631470 16 1 0 -0.971131 -1.586520 -1.653281 17 1 0 -0.879896 -2.635270 -0.228629 18 1 0 -2.399984 -1.836939 -0.647440 19 8 0 -1.639568 0.652517 -0.250381 20 8 0 -1.153896 0.973269 -1.548419 21 8 0 0.921409 0.789673 1.017714 22 8 0 0.725139 2.075241 0.285697 23 1 0 -0.057602 2.405275 0.742832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089105 0.000000 3 H 1.087911 1.768143 0.000000 4 H 1.089428 1.770499 1.774041 0.000000 5 C 1.526421 2.154030 2.167726 2.153096 0.000000 6 C 2.497826 2.793599 2.696754 3.439637 1.516935 7 H 3.881062 4.704526 3.941864 4.329131 2.658231 8 C 3.779680 3.812878 4.127785 4.676725 2.655555 9 H 4.324299 4.530024 4.738680 5.076948 2.943094 10 H 3.839812 3.620743 4.396143 4.669678 2.871299 11 C 4.876757 4.815813 4.976221 5.881410 3.969868 12 H 4.818314 4.585293 4.819505 5.881224 4.232933 13 H 5.781445 5.647960 5.982682 6.749131 4.792634 14 H 5.224289 5.346731 5.149137 6.219222 4.286020 15 C 2.512386 2.745315 3.462913 2.750410 1.521642 16 H 3.465811 3.761265 4.306960 3.732727 2.168431 17 H 2.785455 2.571916 3.776346 3.139085 2.163602 18 H 2.709740 3.038699 3.716357 2.495061 2.138180 19 O 2.318529 3.286020 2.589549 2.520608 1.442154 20 O 3.615100 4.458718 3.900280 3.875568 2.337930 21 O 2.928455 3.323648 2.595507 3.906944 2.425927 22 O 3.812412 4.489836 3.394232 4.574998 3.099539 23 H 3.536413 4.350579 2.962339 4.159796 3.107354 6 7 8 9 10 6 C 0.000000 7 H 2.603964 0.000000 8 C 1.493846 3.278980 0.000000 9 H 2.108850 2.879414 1.098552 0.000000 10 H 2.120416 4.104060 1.092558 1.736709 0.000000 11 C 2.531178 4.185359 1.521913 2.159667 2.160820 12 H 2.808669 4.870198 2.167798 3.072393 2.533055 13 H 3.460749 4.923430 2.154179 2.482978 2.475625 14 H 2.806305 3.885924 2.167320 2.518728 3.069991 15 C 2.537947 3.471080 2.958109 2.995432 2.715626 16 H 2.801854 3.209625 2.817062 2.466502 2.668220 17 H 2.820181 4.357707 2.959407 3.232706 2.344722 18 H 3.462680 3.990617 4.037257 4.012891 3.784519 19 O 2.411282 1.864070 3.575733 3.538667 4.045274 20 O 2.782147 0.970264 3.464830 3.008739 4.077889 21 O 1.322741 2.801069 2.421821 3.040482 3.223480 22 O 2.333097 2.037237 3.248298 3.418346 4.229990 23 H 2.754334 2.261313 3.938764 4.138809 4.820840 11 12 13 14 15 11 C 0.000000 12 H 1.089405 0.000000 13 H 1.089063 1.765933 0.000000 14 H 1.088277 1.757515 1.765871 0.000000 15 C 4.460378 4.836472 5.013848 4.997498 0.000000 16 H 4.322989 4.919952 4.720432 4.805486 1.087352 17 H 4.357553 4.580284 4.812188 5.093459 1.089747 18 H 5.536965 5.884513 6.101184 6.032806 1.088838 19 O 4.793441 5.202091 5.636157 4.819018 2.426476 20 O 4.632947 5.307735 5.315936 4.529697 2.851741 21 O 2.775494 2.838663 3.849057 2.643439 3.747094 22 O 3.546674 3.898775 4.518832 3.003554 4.408240 23 H 4.388835 4.633640 5.396572 3.926405 4.528877 16 17 18 19 20 16 H 0.000000 17 H 1.771394 0.000000 18 H 1.765233 1.767315 0.000000 19 O 2.725477 3.374481 2.633113 0.000000 20 O 2.568447 3.852075 3.203400 1.422554 0.000000 21 O 4.045024 4.065502 4.550108 2.861027 3.305395 22 O 4.477216 5.002958 5.093358 2.811292 2.847647 23 H 4.744505 5.198750 5.041428 2.561493 2.915876 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.908977 0.964665 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604461 -0.485380 1.636425 2 1 0 -1.258896 -1.375418 2.160416 3 1 0 -1.308994 0.391354 2.208779 4 1 0 -2.691346 -0.518666 1.569883 5 6 0 -1.004935 -0.447455 0.233182 6 6 0 0.495890 -0.239691 0.307028 7 1 0 -0.330286 1.500557 -1.444999 8 6 0 1.485239 -1.048604 -0.466551 9 1 0 1.310427 -0.863959 -1.535272 10 1 0 1.268092 -2.110155 -0.326404 11 6 0 2.937373 -0.753786 -0.119266 12 1 0 3.138840 -0.955708 0.932133 13 1 0 3.599269 -1.375788 -0.720155 14 1 0 3.182493 0.289750 -0.307137 15 6 0 -1.402849 -1.680940 -0.564045 16 1 0 -1.034296 -1.627746 -1.585648 17 1 0 -1.016260 -2.585863 -0.095842 18 1 0 -2.489371 -1.745651 -0.593226 19 8 0 -1.616644 0.725747 -0.340593 20 8 0 -1.095507 0.939240 -1.646922 21 8 0 0.927439 0.823804 0.964590 22 8 0 0.804849 2.067444 0.148877 23 1 0 0.031687 2.462554 0.569219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6069924 1.0923669 0.9477859 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.9970964905 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.9813117753 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000033 0.000128 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167361278 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001644 0.000007241 -0.000001487 2 1 0.000001052 -0.000000228 0.000002198 3 1 0.000001467 0.000001316 0.000002542 4 1 0.000000467 0.000000892 0.000001175 5 6 0.000014415 -0.000017274 0.000010039 6 6 -0.000015149 -0.000003554 -0.000008690 7 1 -0.000001364 -0.000000499 0.000003310 8 6 -0.000000876 -0.000003591 0.000000302 9 1 -0.000001222 0.000000778 -0.000002196 10 1 -0.000000629 -0.000001019 -0.000001604 11 6 0.000001351 -0.000000202 -0.000001965 12 1 0.000000763 -0.000000389 -0.000000741 13 1 -0.000000196 -0.000001339 -0.000002258 14 1 0.000000428 -0.000000267 -0.000002602 15 6 0.000000525 0.000003404 0.000001420 16 1 -0.000000232 -0.000000105 -0.000000657 17 1 0.000000428 -0.000002618 0.000000859 18 1 -0.000000279 -0.000000364 0.000002804 19 8 -0.000008104 0.000014504 -0.000010738 20 8 -0.000003976 -0.000007403 0.000004050 21 8 0.003671763 -0.024015087 0.013684952 22 8 -0.003668168 0.024021398 -0.013680116 23 1 0.000005893 0.000004404 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.024021398 RMS 0.004747409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027887840 RMS 0.002721577 Search for a local minimum. Step number 20 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.32D-08 DEPred=-3.76D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.14D-03 DXMaxT set to 5.63D-02 ITU= 0 0 -1 1 -1 0 0 1 1 1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00166 0.00255 0.00313 0.00340 0.00409 Eigenvalues --- 0.00664 0.01220 0.02258 0.02582 0.03832 Eigenvalues --- 0.04778 0.05291 0.05484 0.05504 0.05533 Eigenvalues --- 0.05573 0.05679 0.05774 0.06176 0.08147 Eigenvalues --- 0.09249 0.09683 0.13019 0.15799 0.15812 Eigenvalues --- 0.15935 0.15992 0.16002 0.16006 0.16015 Eigenvalues --- 0.16029 0.16170 0.16472 0.17290 0.18437 Eigenvalues --- 0.19971 0.22411 0.24419 0.26706 0.28182 Eigenvalues --- 0.29015 0.29318 0.30174 0.33030 0.33604 Eigenvalues --- 0.33966 0.34163 0.34185 0.34214 0.34239 Eigenvalues --- 0.34257 0.34343 0.34467 0.34561 0.34904 Eigenvalues --- 0.35237 0.39486 0.41544 0.48390 0.52205 Eigenvalues --- 0.54034 0.679621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.45902798D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12054 0.00269 -0.04514 -0.09388 0.01579 Iteration 1 RMS(Cart)= 0.00028807 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R2 2.05585 0.00000 0.00000 0.00000 0.00000 2.05586 R3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 R4 2.88452 0.00000 0.00000 -0.00001 0.00000 2.88452 R5 2.86659 0.00000 0.00001 -0.00002 -0.00002 2.86658 R6 2.87549 0.00000 0.00001 0.00000 0.00000 2.87549 R7 2.72528 0.00001 -0.00003 0.00004 0.00001 2.72528 R8 2.82296 0.00000 -0.00001 0.00001 0.00000 2.82296 R9 2.49962 0.00001 0.00001 0.00002 0.00003 2.49965 R10 1.83353 0.00000 0.00000 0.00000 0.00000 1.83354 R11 2.07596 0.00000 0.00000 0.00001 0.00001 2.07597 R12 2.06464 0.00000 0.00000 0.00000 0.00000 2.06463 R13 2.87600 0.00000 0.00000 0.00001 0.00001 2.87601 R14 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R15 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R16 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R17 2.05480 0.00000 0.00000 0.00001 0.00000 2.05480 R18 2.05932 0.00000 0.00000 0.00001 0.00001 2.05933 R19 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R20 2.68824 -0.00001 0.00001 -0.00001 0.00000 2.68823 R21 2.82010 0.02789 0.00000 0.00000 0.00000 2.82010 R22 1.82295 0.00000 -0.00001 0.00000 -0.00001 1.82294 A1 1.89578 0.00000 0.00001 0.00000 0.00001 1.89579 A2 1.89755 0.00000 0.00000 -0.00001 0.00000 1.89755 A3 1.91556 0.00000 0.00000 0.00001 0.00001 1.91557 A4 1.90468 0.00000 0.00000 0.00000 0.00000 1.90468 A5 1.93580 0.00000 -0.00001 0.00001 0.00000 1.93580 A6 1.91395 0.00000 0.00000 -0.00001 -0.00001 1.91394 A7 1.92543 0.00000 0.00000 0.00003 0.00002 1.92545 A8 1.93777 0.00001 -0.00001 0.00003 0.00002 1.93780 A9 1.79196 0.00000 0.00001 -0.00001 0.00000 1.79196 A10 1.97714 -0.00001 0.00000 -0.00001 -0.00002 1.97713 A11 1.90457 0.00001 -0.00001 -0.00002 -0.00003 1.90454 A12 1.91780 0.00000 0.00002 -0.00002 0.00000 1.91780 A13 2.16021 -0.00001 0.00001 -0.00001 0.00001 2.16022 A14 2.04554 0.00002 -0.00002 0.00000 -0.00002 2.04551 A15 2.06772 -0.00001 0.00000 0.00000 0.00000 2.06772 A16 1.88323 0.00000 0.00000 -0.00001 -0.00001 1.88322 A17 1.90506 0.00000 0.00000 0.00001 0.00001 1.90507 A18 1.99200 0.00000 0.00000 0.00001 0.00000 1.99200 A19 1.83017 0.00000 0.00000 0.00000 0.00000 1.83017 A20 1.91906 0.00000 0.00000 -0.00001 -0.00001 1.91906 A21 1.92686 0.00000 0.00000 0.00000 0.00000 1.92686 A22 1.93990 0.00000 0.00000 0.00000 -0.00001 1.93989 A23 1.92129 0.00000 0.00000 0.00000 0.00000 1.92129 A24 1.94042 0.00000 0.00000 0.00000 0.00000 1.94043 A25 1.89046 0.00000 0.00000 0.00000 0.00000 1.89045 A26 1.87830 0.00000 0.00000 0.00000 0.00000 1.87831 A27 1.89179 0.00000 0.00000 0.00000 0.00000 1.89179 A28 1.94330 0.00000 0.00001 -0.00001 0.00000 1.94330 A29 1.93400 0.00000 -0.00001 0.00001 0.00001 1.93401 A30 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A31 1.90080 0.00000 0.00000 0.00000 0.00000 1.90080 A32 1.89226 0.00000 0.00000 0.00000 0.00000 1.89226 A33 1.89248 0.00000 0.00000 0.00000 0.00000 1.89247 A34 1.90928 -0.00001 0.00000 -0.00002 -0.00002 1.90926 A35 1.75650 -0.00001 -0.00001 -0.00003 -0.00003 1.75646 A36 1.95141 0.00001 -0.00005 -0.00002 -0.00007 1.95135 A37 1.74060 0.00001 -0.00003 0.00000 -0.00002 1.74058 D1 -1.17193 0.00000 0.00005 -0.00009 -0.00004 -1.17197 D2 1.03475 0.00000 0.00004 -0.00006 -0.00003 1.03472 D3 3.08339 0.00000 0.00006 -0.00007 -0.00001 3.08337 D4 0.92294 0.00000 0.00005 -0.00008 -0.00003 0.92291 D5 3.12961 0.00000 0.00004 -0.00005 -0.00001 3.12960 D6 -1.10493 0.00000 0.00007 -0.00007 0.00000 -1.10493 D7 3.02785 0.00000 0.00005 -0.00008 -0.00003 3.02781 D8 -1.04866 0.00000 0.00003 -0.00005 -0.00002 -1.04868 D9 0.99998 0.00000 0.00006 -0.00006 0.00000 0.99997 D10 2.31788 0.00000 -0.00002 0.00016 0.00014 2.31802 D11 -0.97563 0.00000 -0.00009 0.00011 0.00002 -0.97561 D12 0.13344 0.00000 0.00000 0.00011 0.00010 0.13354 D13 3.12311 0.00000 -0.00008 0.00006 -0.00002 3.12309 D14 -2.00905 0.00000 -0.00002 0.00015 0.00013 -2.00892 D15 0.98062 0.00000 -0.00009 0.00010 0.00001 0.98063 D16 3.07499 0.00000 0.00004 -0.00006 -0.00002 3.07497 D17 -1.08973 0.00000 0.00004 -0.00006 -0.00003 -1.08975 D18 0.98994 0.00000 0.00004 -0.00006 -0.00002 0.98992 D19 -1.03041 0.00000 0.00003 -0.00001 0.00001 -1.03039 D20 1.08806 0.00000 0.00003 -0.00002 0.00001 1.08807 D21 -3.11546 0.00000 0.00003 -0.00001 0.00001 -3.11545 D22 1.10473 0.00000 0.00002 -0.00005 -0.00003 1.10470 D23 -3.05998 0.00000 0.00002 -0.00006 -0.00004 -3.06002 D24 -0.98032 0.00000 0.00002 -0.00005 -0.00003 -0.98035 D25 3.08807 0.00000 0.00002 -0.00001 0.00001 3.08809 D26 1.04528 0.00000 0.00003 -0.00003 0.00000 1.04528 D27 -1.13233 0.00000 0.00003 0.00001 0.00004 -1.13229 D28 1.10872 0.00000 0.00005 0.00020 0.00025 1.10898 D29 -0.87086 0.00000 0.00005 0.00020 0.00026 -0.87060 D30 -3.03597 0.00000 0.00005 0.00019 0.00024 -3.03573 D31 -1.87915 0.00000 0.00012 0.00025 0.00038 -1.87877 D32 2.42446 0.00000 0.00012 0.00026 0.00038 2.42484 D33 0.25935 0.00000 0.00012 0.00024 0.00036 0.25971 D34 -1.37141 -0.00001 -0.00043 -0.00012 -0.00054 -1.37195 D35 1.62658 0.00000 -0.00049 -0.00017 -0.00066 1.62593 D36 1.04873 0.00000 -0.00001 -0.00002 -0.00003 1.04870 D37 -3.13987 0.00000 -0.00001 -0.00003 -0.00003 -3.13990 D38 -1.04327 0.00000 -0.00001 -0.00003 -0.00003 -1.04330 D39 -3.11566 0.00000 -0.00001 -0.00004 -0.00004 -3.11570 D40 -1.02107 0.00000 -0.00001 -0.00004 -0.00005 -1.02112 D41 1.07553 0.00000 -0.00001 -0.00004 -0.00005 1.07548 D42 -1.10464 0.00000 -0.00001 -0.00004 -0.00005 -1.10468 D43 0.98995 0.00000 -0.00001 -0.00005 -0.00005 0.98990 D44 3.08655 0.00000 -0.00001 -0.00005 -0.00005 3.08650 D45 -1.56216 0.00000 0.00003 -0.00005 -0.00002 -1.56218 D46 1.81545 0.00001 0.00104 -0.00001 0.00104 1.81649 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-9.622994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5264 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5169 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5216 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4422 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4938 -DE/DX = 0.0 ! ! R9 R(6,21) 1.3227 -DE/DX = 0.0 ! ! R10 R(7,20) 0.9703 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0986 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5219 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0874 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0888 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4226 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4923 -DE/DX = 0.0279 ! ! R22 R(22,23) 0.9647 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6202 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7216 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7537 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1301 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9132 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6612 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.3189 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.0262 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.6719 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.282 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.1236 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8819 -DE/DX = 0.0 ! ! A13 A(5,6,8) 123.771 -DE/DX = 0.0 ! ! A14 A(5,6,21) 117.2007 -DE/DX = 0.0 ! ! A15 A(8,6,21) 118.4718 -DE/DX = 0.0 ! ! A16 A(6,8,9) 107.9013 -DE/DX = 0.0 ! ! A17 A(6,8,10) 109.1519 -DE/DX = 0.0 ! ! A18 A(6,8,11) 114.1329 -DE/DX = 0.0 ! ! A19 A(9,8,10) 104.861 -DE/DX = 0.0 ! ! A20 A(9,8,11) 109.9541 -DE/DX = 0.0 ! ! A21 A(10,8,11) 110.4008 -DE/DX = 0.0 ! ! A22 A(8,11,12) 111.148 -DE/DX = 0.0 ! ! A23 A(8,11,13) 110.0817 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.1781 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.3152 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.6189 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.3918 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.3432 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.8102 -DE/DX = 0.0 ! ! A30 A(5,15,18) 108.8544 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.9078 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4183 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.4309 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.3936 -DE/DX = 0.0 ! ! A35 A(7,20,19) 100.6399 -DE/DX = 0.0 ! ! A36 A(6,21,22) 111.8078 -DE/DX = 0.0 ! ! A37 A(21,22,23) 99.7291 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.1464 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 59.2867 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.6652 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.8806 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.3137 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -63.3078 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.4828 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.084 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 57.2944 -DE/DX = 0.0 ! ! D10 D(1,5,6,8) 132.8047 -DE/DX = 0.0 ! ! D11 D(1,5,6,21) -55.8996 -DE/DX = 0.0 ! ! D12 D(15,5,6,8) 7.6453 -DE/DX = 0.0 ! ! D13 D(15,5,6,21) 178.941 -DE/DX = 0.0 ! ! D14 D(19,5,6,8) -115.1102 -DE/DX = 0.0 ! ! D15 D(19,5,6,21) 56.1854 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 176.1841 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -62.4368 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 56.7194 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -59.0381 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 62.341 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -178.5029 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 63.2966 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -175.3242 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -56.1681 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) 176.9335 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 59.8901 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -64.8779 -DE/DX = 0.0 ! ! D28 D(5,6,8,9) 63.5252 -DE/DX = 0.0 ! ! D29 D(5,6,8,10) -49.8965 -DE/DX = 0.0 ! ! D30 D(5,6,8,11) -173.9483 -DE/DX = 0.0 ! ! D31 D(21,6,8,9) -107.6671 -DE/DX = 0.0 ! ! D32 D(21,6,8,10) 138.9112 -DE/DX = 0.0 ! ! D33 D(21,6,8,11) 14.8594 -DE/DX = 0.0 ! ! D34 D(5,6,21,22) -78.5759 -DE/DX = 0.0 ! ! D35 D(8,6,21,22) 93.1963 -DE/DX = 0.0 ! ! D36 D(6,8,11,12) 60.0877 -DE/DX = 0.0 ! ! D37 D(6,8,11,13) -179.9013 -DE/DX = 0.0 ! ! D38 D(6,8,11,14) -59.7748 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) -178.514 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -58.5031 -DE/DX = 0.0 ! ! D41 D(9,8,11,14) 61.6234 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -63.2911 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) 56.7199 -DE/DX = 0.0 ! ! D44 D(10,8,11,14) 176.8464 -DE/DX = 0.0 ! ! D45 D(5,19,20,7) -89.5052 -DE/DX = 0.0 ! ! D46 D(6,21,22,23) 104.0179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533063 -0.679640 1.644240 2 1 0 -1.136232 -1.583502 2.104357 3 1 0 -1.268264 0.172188 2.266994 4 1 0 -2.618254 -0.760819 1.593017 5 6 0 -0.962701 -0.523982 0.236967 6 6 0 0.527850 -0.249455 0.300100 7 1 0 -0.412169 1.556758 -1.323042 8 6 0 1.539220 -0.959176 -0.539544 9 1 0 1.335696 -0.715696 -1.591262 10 1 0 1.374829 -2.036685 -0.464491 11 6 0 2.982244 -0.617561 -0.197199 12 1 0 3.212872 -0.875882 0.835701 13 1 0 3.661085 -1.167656 -0.847299 14 1 0 3.174513 0.446363 -0.321475 15 6 0 -1.317339 -1.722082 -0.631470 16 1 0 -0.971131 -1.586520 -1.653281 17 1 0 -0.879896 -2.635270 -0.228629 18 1 0 -2.399984 -1.836939 -0.647440 19 8 0 -1.639568 0.652517 -0.250381 20 8 0 -1.153896 0.973269 -1.548419 21 8 0 0.921409 0.789673 1.017714 22 8 0 0.725139 2.075241 0.285697 23 1 0 -0.057602 2.405275 0.742832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089105 0.000000 3 H 1.087911 1.768143 0.000000 4 H 1.089428 1.770499 1.774041 0.000000 5 C 1.526421 2.154030 2.167726 2.153096 0.000000 6 C 2.497826 2.793599 2.696754 3.439637 1.516935 7 H 3.881062 4.704526 3.941864 4.329131 2.658231 8 C 3.779680 3.812878 4.127785 4.676725 2.655555 9 H 4.324299 4.530024 4.738680 5.076948 2.943094 10 H 3.839812 3.620743 4.396143 4.669678 2.871299 11 C 4.876757 4.815813 4.976221 5.881410 3.969868 12 H 4.818314 4.585293 4.819505 5.881224 4.232933 13 H 5.781445 5.647960 5.982682 6.749131 4.792634 14 H 5.224289 5.346731 5.149137 6.219222 4.286020 15 C 2.512386 2.745315 3.462913 2.750410 1.521642 16 H 3.465811 3.761265 4.306960 3.732727 2.168431 17 H 2.785455 2.571916 3.776346 3.139085 2.163602 18 H 2.709740 3.038699 3.716357 2.495061 2.138180 19 O 2.318529 3.286020 2.589549 2.520608 1.442154 20 O 3.615100 4.458718 3.900280 3.875568 2.337930 21 O 2.928455 3.323648 2.595507 3.906944 2.425927 22 O 3.812412 4.489836 3.394232 4.574998 3.099539 23 H 3.536413 4.350579 2.962339 4.159796 3.107354 6 7 8 9 10 6 C 0.000000 7 H 2.603964 0.000000 8 C 1.493846 3.278980 0.000000 9 H 2.108850 2.879414 1.098552 0.000000 10 H 2.120416 4.104060 1.092558 1.736709 0.000000 11 C 2.531178 4.185359 1.521913 2.159667 2.160820 12 H 2.808669 4.870198 2.167798 3.072393 2.533055 13 H 3.460749 4.923430 2.154179 2.482978 2.475625 14 H 2.806305 3.885924 2.167320 2.518728 3.069991 15 C 2.537947 3.471080 2.958109 2.995432 2.715626 16 H 2.801854 3.209625 2.817062 2.466502 2.668220 17 H 2.820181 4.357707 2.959407 3.232706 2.344722 18 H 3.462680 3.990617 4.037257 4.012891 3.784519 19 O 2.411282 1.864070 3.575733 3.538667 4.045274 20 O 2.782147 0.970264 3.464830 3.008739 4.077889 21 O 1.322741 2.801069 2.421821 3.040482 3.223480 22 O 2.333097 2.037237 3.248298 3.418346 4.229990 23 H 2.754334 2.261313 3.938764 4.138809 4.820840 11 12 13 14 15 11 C 0.000000 12 H 1.089405 0.000000 13 H 1.089063 1.765933 0.000000 14 H 1.088277 1.757515 1.765871 0.000000 15 C 4.460378 4.836472 5.013848 4.997498 0.000000 16 H 4.322989 4.919952 4.720432 4.805486 1.087352 17 H 4.357553 4.580284 4.812188 5.093459 1.089747 18 H 5.536965 5.884513 6.101184 6.032806 1.088838 19 O 4.793441 5.202091 5.636157 4.819018 2.426476 20 O 4.632947 5.307735 5.315936 4.529697 2.851741 21 O 2.775494 2.838663 3.849057 2.643439 3.747094 22 O 3.546674 3.898775 4.518832 3.003554 4.408240 23 H 4.388835 4.633640 5.396572 3.926405 4.528877 16 17 18 19 20 16 H 0.000000 17 H 1.771394 0.000000 18 H 1.765233 1.767315 0.000000 19 O 2.725477 3.374481 2.633113 0.000000 20 O 2.568447 3.852075 3.203400 1.422554 0.000000 21 O 4.045024 4.065502 4.550108 2.861027 3.305395 22 O 4.477216 5.002958 5.093358 2.811292 2.847647 23 H 4.744505 5.198750 5.041428 2.561493 2.915876 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.908977 0.964665 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604461 -0.485380 1.636425 2 1 0 -1.258896 -1.375418 2.160416 3 1 0 -1.308994 0.391354 2.208779 4 1 0 -2.691346 -0.518666 1.569883 5 6 0 -1.004935 -0.447455 0.233182 6 6 0 0.495890 -0.239691 0.307028 7 1 0 -0.330286 1.500557 -1.444999 8 6 0 1.485239 -1.048604 -0.466551 9 1 0 1.310427 -0.863959 -1.535272 10 1 0 1.268092 -2.110155 -0.326404 11 6 0 2.937373 -0.753786 -0.119266 12 1 0 3.138840 -0.955708 0.932133 13 1 0 3.599269 -1.375788 -0.720155 14 1 0 3.182493 0.289750 -0.307137 15 6 0 -1.402849 -1.680940 -0.564045 16 1 0 -1.034296 -1.627746 -1.585648 17 1 0 -1.016260 -2.585863 -0.095842 18 1 0 -2.489371 -1.745651 -0.593226 19 8 0 -1.616644 0.725747 -0.340593 20 8 0 -1.095507 0.939240 -1.646922 21 8 0 0.927439 0.823804 0.964590 22 8 0 0.804849 2.067444 0.148877 23 1 0 0.031687 2.462554 0.569219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6069924 1.0923669 0.9477859 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32547 -19.31455 -19.31393 -19.30171 -10.36340 Alpha occ. eigenvalues -- -10.36130 -10.30032 -10.28671 -10.28145 -10.27846 Alpha occ. eigenvalues -- -1.24521 -1.22772 -1.06655 -1.01570 -0.90123 Alpha occ. eigenvalues -- -0.87205 -0.80324 -0.77892 -0.71408 -0.67148 Alpha occ. eigenvalues -- -0.63120 -0.61745 -0.59824 -0.57590 -0.55299 Alpha occ. eigenvalues -- -0.54330 -0.52850 -0.52780 -0.49958 -0.48661 Alpha occ. eigenvalues -- -0.48029 -0.47339 -0.45810 -0.45329 -0.44453 Alpha occ. eigenvalues -- -0.43776 -0.41033 -0.39195 -0.37644 -0.35736 Alpha occ. eigenvalues -- -0.29512 Alpha virt. eigenvalues -- 0.02810 0.03344 0.03660 0.03843 0.05114 Alpha virt. eigenvalues -- 0.05355 0.05549 0.05819 0.06315 0.07069 Alpha virt. eigenvalues -- 0.07384 0.07967 0.08036 0.08299 0.09684 Alpha virt. eigenvalues -- 0.10536 0.11091 0.11261 0.11477 0.11819 Alpha virt. eigenvalues -- 0.12066 0.12549 0.13230 0.13622 0.14200 Alpha virt. eigenvalues -- 0.14452 0.14765 0.15315 0.15533 0.15656 Alpha virt. eigenvalues -- 0.16221 0.16961 0.17282 0.17706 0.18477 Alpha virt. eigenvalues -- 0.18985 0.19346 0.20606 0.20811 0.21184 Alpha virt. eigenvalues -- 0.21566 0.22139 0.22576 0.22870 0.23571 Alpha virt. eigenvalues -- 0.23676 0.23835 0.24348 0.24906 0.25350 Alpha virt. eigenvalues -- 0.25718 0.26485 0.26731 0.26881 0.27668 Alpha virt. eigenvalues -- 0.27891 0.28476 0.28845 0.29140 0.29374 Alpha virt. eigenvalues -- 0.30422 0.30973 0.31548 0.31862 0.32296 Alpha virt. eigenvalues -- 0.33381 0.33679 0.33895 0.34285 0.34603 Alpha virt. eigenvalues -- 0.35126 0.35357 0.35818 0.36127 0.37093 Alpha virt. eigenvalues -- 0.37308 0.37955 0.38309 0.38845 0.39087 Alpha virt. eigenvalues -- 0.39161 0.39843 0.39993 0.40448 0.40929 Alpha virt. eigenvalues -- 0.41751 0.41870 0.42382 0.42586 0.42803 Alpha virt. eigenvalues -- 0.44069 0.44251 0.44475 0.45168 0.45421 Alpha virt. eigenvalues -- 0.45742 0.46358 0.46439 0.46802 0.47162 Alpha virt. eigenvalues -- 0.47599 0.47830 0.48486 0.49185 0.49300 Alpha virt. eigenvalues -- 0.49716 0.49901 0.50707 0.51068 0.51718 Alpha virt. eigenvalues -- 0.51882 0.52025 0.52261 0.53293 0.53462 Alpha virt. eigenvalues -- 0.53799 0.54300 0.54470 0.55471 0.55761 Alpha virt. eigenvalues -- 0.56593 0.56799 0.57711 0.58021 0.58578 Alpha virt. eigenvalues -- 0.59282 0.59797 0.59924 0.61100 0.61819 Alpha virt. eigenvalues -- 0.61942 0.62635 0.63187 0.63615 0.63813 Alpha virt. eigenvalues -- 0.64331 0.65019 0.66198 0.66886 0.67525 Alpha virt. eigenvalues -- 0.67758 0.68903 0.69568 0.69828 0.69972 Alpha virt. eigenvalues -- 0.71555 0.72652 0.73799 0.74582 0.75040 Alpha virt. eigenvalues -- 0.75401 0.75680 0.76160 0.76759 0.77373 Alpha virt. eigenvalues -- 0.78041 0.78571 0.79649 0.80162 0.80457 Alpha virt. eigenvalues -- 0.81256 0.81844 0.82073 0.83161 0.83666 Alpha virt. eigenvalues -- 0.84223 0.84515 0.84997 0.85532 0.86263 Alpha virt. eigenvalues -- 0.87589 0.87718 0.88440 0.88734 0.89209 Alpha virt. eigenvalues -- 0.89501 0.90039 0.90737 0.90991 0.91364 Alpha virt. eigenvalues -- 0.92401 0.92694 0.92928 0.93393 0.94470 Alpha virt. eigenvalues -- 0.95040 0.96177 0.96558 0.96920 0.97273 Alpha virt. eigenvalues -- 0.97719 0.98126 0.98683 0.99007 1.00157 Alpha virt. eigenvalues -- 1.00281 1.00760 1.01163 1.01846 1.02540 Alpha virt. eigenvalues -- 1.02996 1.03481 1.04272 1.05041 1.05127 Alpha virt. eigenvalues -- 1.06369 1.06721 1.07022 1.07815 1.08165 Alpha virt. eigenvalues -- 1.08969 1.09646 1.09989 1.10861 1.11607 Alpha virt. eigenvalues -- 1.12134 1.12691 1.12869 1.13593 1.14408 Alpha virt. eigenvalues -- 1.15102 1.15940 1.16299 1.16795 1.17218 Alpha virt. eigenvalues -- 1.18271 1.18809 1.19371 1.20361 1.21851 Alpha virt. eigenvalues -- 1.22439 1.22663 1.23160 1.23869 1.24089 Alpha virt. eigenvalues -- 1.25104 1.25672 1.25937 1.26382 1.26863 Alpha virt. eigenvalues -- 1.27829 1.29356 1.29903 1.30867 1.31358 Alpha virt. eigenvalues -- 1.32256 1.32572 1.33029 1.34346 1.35216 Alpha virt. eigenvalues -- 1.35509 1.36856 1.37013 1.37120 1.37661 Alpha virt. eigenvalues -- 1.38289 1.38760 1.39730 1.40762 1.41135 Alpha virt. eigenvalues -- 1.41974 1.42440 1.43041 1.43624 1.44281 Alpha virt. eigenvalues -- 1.44460 1.45638 1.46351 1.47738 1.48207 Alpha virt. eigenvalues -- 1.48710 1.49528 1.50636 1.51360 1.52105 Alpha virt. eigenvalues -- 1.52368 1.53566 1.54233 1.54891 1.55676 Alpha virt. eigenvalues -- 1.56187 1.57034 1.57796 1.58028 1.58451 Alpha virt. eigenvalues -- 1.58918 1.59696 1.60180 1.60966 1.61361 Alpha virt. eigenvalues -- 1.61394 1.62194 1.62986 1.63563 1.64176 Alpha virt. eigenvalues -- 1.64916 1.65196 1.65539 1.66042 1.66315 Alpha virt. eigenvalues -- 1.67567 1.68158 1.69330 1.70008 1.70745 Alpha virt. eigenvalues -- 1.71026 1.72767 1.73294 1.73744 1.74496 Alpha virt. eigenvalues -- 1.75177 1.75299 1.76618 1.76792 1.77987 Alpha virt. eigenvalues -- 1.78535 1.80184 1.80526 1.81117 1.81998 Alpha virt. eigenvalues -- 1.82059 1.83543 1.83873 1.84828 1.85828 Alpha virt. eigenvalues -- 1.86824 1.87634 1.87964 1.88754 1.89649 Alpha virt. eigenvalues -- 1.90013 1.90788 1.91308 1.92926 1.93087 Alpha virt. eigenvalues -- 1.93665 1.94400 1.96002 1.97316 1.97873 Alpha virt. eigenvalues -- 2.00290 2.00567 2.01045 2.01143 2.02850 Alpha virt. eigenvalues -- 2.03040 2.04100 2.04477 2.05173 2.05868 Alpha virt. eigenvalues -- 2.08058 2.10191 2.10548 2.11627 2.11907 Alpha virt. eigenvalues -- 2.12527 2.13190 2.14059 2.15296 2.16111 Alpha virt. eigenvalues -- 2.17107 2.17465 2.18040 2.19781 2.20295 Alpha virt. eigenvalues -- 2.20907 2.21365 2.22749 2.23741 2.24160 Alpha virt. eigenvalues -- 2.25490 2.25893 2.27118 2.28676 2.29020 Alpha virt. eigenvalues -- 2.30909 2.32048 2.33122 2.33459 2.34194 Alpha virt. eigenvalues -- 2.34797 2.35764 2.36376 2.37238 2.38653 Alpha virt. eigenvalues -- 2.40856 2.42487 2.43333 2.43943 2.45945 Alpha virt. eigenvalues -- 2.47181 2.48626 2.50046 2.51070 2.53999 Alpha virt. eigenvalues -- 2.55550 2.57950 2.58250 2.59778 2.60389 Alpha virt. eigenvalues -- 2.61744 2.64072 2.64770 2.66790 2.68742 Alpha virt. eigenvalues -- 2.68890 2.70788 2.72323 2.74861 2.75410 Alpha virt. eigenvalues -- 2.77551 2.79583 2.80493 2.81090 2.82547 Alpha virt. eigenvalues -- 2.85310 2.85644 2.86714 2.87860 2.91077 Alpha virt. eigenvalues -- 2.93095 2.94843 2.96127 2.96980 2.99309 Alpha virt. eigenvalues -- 3.01856 3.02845 3.03919 3.06064 3.08898 Alpha virt. eigenvalues -- 3.09541 3.10549 3.12916 3.15896 3.18242 Alpha virt. eigenvalues -- 3.20070 3.22116 3.23294 3.23805 3.23972 Alpha virt. eigenvalues -- 3.24252 3.27539 3.28242 3.29492 3.31004 Alpha virt. eigenvalues -- 3.32818 3.35174 3.36009 3.36559 3.37749 Alpha virt. eigenvalues -- 3.38658 3.39316 3.41162 3.41873 3.42941 Alpha virt. eigenvalues -- 3.44635 3.45173 3.46485 3.48259 3.49063 Alpha virt. eigenvalues -- 3.49251 3.49884 3.50545 3.52780 3.54204 Alpha virt. eigenvalues -- 3.56013 3.56085 3.57406 3.59029 3.59266 Alpha virt. eigenvalues -- 3.60446 3.60658 3.61380 3.62583 3.63835 Alpha virt. eigenvalues -- 3.64455 3.65617 3.67350 3.67741 3.69099 Alpha virt. eigenvalues -- 3.70296 3.70876 3.71659 3.73195 3.73543 Alpha virt. eigenvalues -- 3.75251 3.76131 3.77445 3.78057 3.78463 Alpha virt. eigenvalues -- 3.79643 3.80323 3.81059 3.83466 3.84335 Alpha virt. eigenvalues -- 3.86499 3.86824 3.87602 3.88533 3.91062 Alpha virt. eigenvalues -- 3.91210 3.92432 3.94266 3.95077 3.96711 Alpha virt. eigenvalues -- 3.97662 3.97878 3.98752 4.00330 4.00685 Alpha virt. eigenvalues -- 4.01340 4.02984 4.04163 4.04309 4.05563 Alpha virt. eigenvalues -- 4.07793 4.08540 4.09411 4.09726 4.11986 Alpha virt. eigenvalues -- 4.13261 4.16143 4.17387 4.17756 4.20121 Alpha virt. eigenvalues -- 4.20288 4.21948 4.22280 4.22814 4.23859 Alpha virt. eigenvalues -- 4.27141 4.28132 4.29326 4.29785 4.31116 Alpha virt. eigenvalues -- 4.33556 4.34295 4.35661 4.35918 4.37553 Alpha virt. eigenvalues -- 4.38782 4.40751 4.41742 4.42724 4.44295 Alpha virt. eigenvalues -- 4.45670 4.46653 4.48158 4.49190 4.50828 Alpha virt. eigenvalues -- 4.51260 4.52749 4.54104 4.55111 4.55438 Alpha virt. eigenvalues -- 4.57184 4.58750 4.59673 4.60234 4.61678 Alpha virt. eigenvalues -- 4.62179 4.64750 4.65249 4.66536 4.67145 Alpha virt. eigenvalues -- 4.67953 4.68301 4.69288 4.71574 4.72139 Alpha virt. eigenvalues -- 4.75140 4.76346 4.77556 4.77786 4.81528 Alpha virt. eigenvalues -- 4.82608 4.84023 4.85660 4.87349 4.87961 Alpha virt. eigenvalues -- 4.89933 4.92019 4.93995 4.94878 4.96783 Alpha virt. eigenvalues -- 4.98645 4.99727 5.00726 5.03586 5.04533 Alpha virt. eigenvalues -- 5.04877 5.07396 5.07879 5.09447 5.10418 Alpha virt. eigenvalues -- 5.12083 5.13204 5.14148 5.15573 5.18316 Alpha virt. eigenvalues -- 5.18452 5.20602 5.21425 5.21929 5.24044 Alpha virt. eigenvalues -- 5.25313 5.26257 5.27406 5.28738 5.29418 Alpha virt. eigenvalues -- 5.31264 5.31939 5.32805 5.35904 5.36962 Alpha virt. eigenvalues -- 5.37868 5.40086 5.42343 5.42730 5.44997 Alpha virt. eigenvalues -- 5.47872 5.48627 5.51492 5.52165 5.54642 Alpha virt. eigenvalues -- 5.58540 5.58951 5.60207 5.61283 5.62538 Alpha virt. eigenvalues -- 5.67129 5.70731 5.71928 5.78928 5.84836 Alpha virt. eigenvalues -- 5.86134 5.86811 5.90436 5.91374 5.93012 Alpha virt. eigenvalues -- 5.96566 5.96965 5.98727 5.99989 6.02248 Alpha virt. eigenvalues -- 6.06433 6.06969 6.08726 6.11773 6.14553 Alpha virt. eigenvalues -- 6.21866 6.24012 6.29053 6.35239 6.38828 Alpha virt. eigenvalues -- 6.42444 6.46953 6.48621 6.50766 6.52453 Alpha virt. eigenvalues -- 6.55964 6.56959 6.59607 6.60096 6.62629 Alpha virt. eigenvalues -- 6.65779 6.67007 6.67469 6.70525 6.73526 Alpha virt. eigenvalues -- 6.75531 6.76819 6.79211 6.81756 6.84171 Alpha virt. eigenvalues -- 6.87877 6.90963 6.93285 6.95379 6.97434 Alpha virt. eigenvalues -- 7.00086 7.02363 7.02948 7.05477 7.06575 Alpha virt. eigenvalues -- 7.07809 7.08815 7.11407 7.13825 7.18354 Alpha virt. eigenvalues -- 7.22856 7.26463 7.30914 7.33527 7.39169 Alpha virt. eigenvalues -- 7.46592 7.50626 7.51735 7.59584 7.70694 Alpha virt. eigenvalues -- 7.74919 7.78330 7.80799 7.85999 8.08048 Alpha virt. eigenvalues -- 8.30536 8.32006 8.46908 15.20009 15.76281 Alpha virt. eigenvalues -- 15.79226 16.22946 17.25766 17.51877 18.01656 Alpha virt. eigenvalues -- 18.28068 19.19016 20.19266 Beta occ. eigenvalues -- -19.32627 -19.31303 -19.30729 -19.30171 -10.36197 Beta occ. eigenvalues -- -10.35348 -10.30076 -10.28625 -10.28143 -10.27840 Beta occ. eigenvalues -- -1.23953 -1.22175 -1.05092 -1.01398 -0.89582 Beta occ. eigenvalues -- -0.87061 -0.80238 -0.76807 -0.71043 -0.65777 Beta occ. eigenvalues -- -0.62689 -0.60872 -0.59358 -0.56916 -0.54847 Beta occ. eigenvalues -- -0.53726 -0.52656 -0.51645 -0.49814 -0.48482 Beta occ. eigenvalues -- -0.47912 -0.47086 -0.45587 -0.45102 -0.43984 Beta occ. eigenvalues -- -0.43405 -0.40365 -0.38816 -0.37572 -0.35436 Beta virt. eigenvalues -- -0.02309 0.02895 0.03433 0.03803 0.04184 Beta virt. eigenvalues -- 0.05284 0.05452 0.05733 0.06080 0.06536 Beta virt. eigenvalues -- 0.07399 0.08085 0.08176 0.08260 0.09437 Beta virt. eigenvalues -- 0.10148 0.10631 0.11164 0.11409 0.11557 Beta virt. eigenvalues -- 0.11907 0.12261 0.12689 0.13344 0.13832 Beta virt. eigenvalues -- 0.14281 0.14531 0.14909 0.15467 0.15644 Beta virt. eigenvalues -- 0.15791 0.16340 0.17020 0.17511 0.17790 Beta virt. eigenvalues -- 0.18555 0.19358 0.19460 0.20751 0.20918 Beta virt. eigenvalues -- 0.21330 0.21680 0.22318 0.22752 0.23019 Beta virt. eigenvalues -- 0.23655 0.23877 0.23954 0.24422 0.25043 Beta virt. eigenvalues -- 0.25729 0.26021 0.26691 0.26825 0.27035 Beta virt. eigenvalues -- 0.27997 0.28014 0.28668 0.29119 0.29354 Beta virt. eigenvalues -- 0.29693 0.30565 0.31210 0.31708 0.32039 Beta virt. eigenvalues -- 0.32463 0.33517 0.33771 0.34065 0.34455 Beta virt. eigenvalues -- 0.34712 0.35396 0.35607 0.36030 0.36252 Beta virt. eigenvalues -- 0.37279 0.37401 0.38056 0.38493 0.38989 Beta virt. eigenvalues -- 0.39231 0.39278 0.39974 0.40143 0.40620 Beta virt. eigenvalues -- 0.41214 0.41834 0.41994 0.42491 0.42704 Beta virt. eigenvalues -- 0.42854 0.44200 0.44403 0.44594 0.45283 Beta virt. eigenvalues -- 0.45469 0.45810 0.46456 0.46625 0.46988 Beta virt. eigenvalues -- 0.47260 0.47726 0.48050 0.48683 0.49301 Beta virt. eigenvalues -- 0.49538 0.49818 0.50012 0.50803 0.51067 Beta virt. eigenvalues -- 0.51821 0.51944 0.52184 0.52348 0.53345 Beta virt. eigenvalues -- 0.53536 0.54087 0.54357 0.54499 0.55572 Beta virt. eigenvalues -- 0.55872 0.56665 0.56977 0.57793 0.58102 Beta virt. eigenvalues -- 0.58688 0.59481 0.59828 0.60118 0.61218 Beta virt. eigenvalues -- 0.61905 0.61963 0.62757 0.63284 0.63813 Beta virt. eigenvalues -- 0.64014 0.64353 0.65087 0.66236 0.67011 Beta virt. eigenvalues -- 0.67658 0.67864 0.68953 0.69654 0.69898 Beta virt. eigenvalues -- 0.70043 0.71576 0.72747 0.73910 0.74661 Beta virt. eigenvalues -- 0.75012 0.75457 0.75806 0.76308 0.76808 Beta virt. eigenvalues -- 0.77453 0.78114 0.78617 0.79648 0.80239 Beta virt. eigenvalues -- 0.80513 0.81278 0.81944 0.82166 0.83294 Beta virt. eigenvalues -- 0.83748 0.84291 0.84542 0.85031 0.85676 Beta virt. eigenvalues -- 0.86347 0.87625 0.87851 0.88414 0.88798 Beta virt. eigenvalues -- 0.89208 0.89614 0.90167 0.90836 0.91036 Beta virt. eigenvalues -- 0.91463 0.92506 0.92736 0.93021 0.93430 Beta virt. eigenvalues -- 0.94561 0.95087 0.96210 0.96624 0.97002 Beta virt. eigenvalues -- 0.97301 0.97803 0.98129 0.98922 0.99102 Beta virt. eigenvalues -- 1.00187 1.00426 1.00887 1.01348 1.01954 Beta virt. eigenvalues -- 1.02582 1.03110 1.03530 1.04369 1.05167 Beta virt. eigenvalues -- 1.05227 1.06487 1.06871 1.07064 1.07888 Beta virt. eigenvalues -- 1.08211 1.08980 1.09651 1.10128 1.10898 Beta virt. eigenvalues -- 1.11659 1.12195 1.12757 1.12963 1.13719 Beta virt. eigenvalues -- 1.14513 1.15159 1.15976 1.16327 1.16815 Beta virt. eigenvalues -- 1.17276 1.18285 1.18852 1.19426 1.20359 Beta virt. eigenvalues -- 1.21875 1.22470 1.22732 1.23186 1.23902 Beta virt. eigenvalues -- 1.24194 1.25170 1.25750 1.25975 1.26488 Beta virt. eigenvalues -- 1.26948 1.27927 1.29404 1.29964 1.30876 Beta virt. eigenvalues -- 1.31366 1.32310 1.32731 1.33024 1.34383 Beta virt. eigenvalues -- 1.35250 1.35646 1.36949 1.37091 1.37150 Beta virt. eigenvalues -- 1.37693 1.38326 1.38837 1.39901 1.40954 Beta virt. eigenvalues -- 1.41178 1.41985 1.42646 1.43095 1.43682 Beta virt. eigenvalues -- 1.44371 1.44520 1.45678 1.46438 1.47776 Beta virt. eigenvalues -- 1.48281 1.48806 1.49669 1.50717 1.51452 Beta virt. eigenvalues -- 1.52222 1.52504 1.53659 1.54300 1.54921 Beta virt. eigenvalues -- 1.55823 1.56400 1.57102 1.57915 1.58095 Beta virt. eigenvalues -- 1.58506 1.58996 1.59780 1.60284 1.61080 Beta virt. eigenvalues -- 1.61421 1.61438 1.62293 1.62965 1.63683 Beta virt. eigenvalues -- 1.64267 1.64936 1.65316 1.65600 1.66123 Beta virt. eigenvalues -- 1.66532 1.67717 1.68330 1.69506 1.70205 Beta virt. eigenvalues -- 1.70867 1.71207 1.72795 1.73375 1.73825 Beta virt. eigenvalues -- 1.74531 1.75313 1.75476 1.76708 1.76951 Beta virt. eigenvalues -- 1.78041 1.78720 1.80358 1.80574 1.81257 Beta virt. eigenvalues -- 1.82066 1.82259 1.83623 1.83919 1.85096 Beta virt. eigenvalues -- 1.85885 1.86975 1.87866 1.88093 1.88884 Beta virt. eigenvalues -- 1.89802 1.90111 1.91008 1.91425 1.93062 Beta virt. eigenvalues -- 1.93384 1.93817 1.94477 1.96120 1.97481 Beta virt. eigenvalues -- 1.98226 2.00494 2.00766 2.01174 2.01321 Beta virt. eigenvalues -- 2.02951 2.03143 2.04229 2.04593 2.05313 Beta virt. eigenvalues -- 2.06075 2.08201 2.10368 2.10610 2.11757 Beta virt. eigenvalues -- 2.11969 2.12702 2.13476 2.14194 2.15519 Beta virt. eigenvalues -- 2.16203 2.17309 2.17622 2.18123 2.19898 Beta virt. eigenvalues -- 2.20435 2.21078 2.21529 2.22973 2.23987 Beta virt. eigenvalues -- 2.24289 2.25633 2.26056 2.27280 2.28767 Beta virt. eigenvalues -- 2.29123 2.31237 2.32221 2.33206 2.33574 Beta virt. eigenvalues -- 2.34235 2.34926 2.35934 2.36466 2.37569 Beta virt. eigenvalues -- 2.38863 2.40957 2.42601 2.43485 2.44271 Beta virt. eigenvalues -- 2.46099 2.47471 2.48813 2.50274 2.51282 Beta virt. eigenvalues -- 2.54233 2.55866 2.58271 2.58400 2.59961 Beta virt. eigenvalues -- 2.60717 2.61886 2.64287 2.64959 2.67013 Beta virt. eigenvalues -- 2.68949 2.69092 2.70995 2.72507 2.75088 Beta virt. eigenvalues -- 2.75639 2.77694 2.79769 2.80688 2.81284 Beta virt. eigenvalues -- 2.82749 2.85548 2.85746 2.87050 2.88024 Beta virt. eigenvalues -- 2.91304 2.93206 2.95005 2.96388 2.97304 Beta virt. eigenvalues -- 2.99593 3.02078 3.03085 3.04590 3.06218 Beta virt. eigenvalues -- 3.09054 3.09800 3.11061 3.13522 3.16080 Beta virt. eigenvalues -- 3.18447 3.20343 3.22551 3.23470 3.24069 Beta virt. eigenvalues -- 3.24315 3.24490 3.27962 3.28610 3.29986 Beta virt. eigenvalues -- 3.31198 3.33012 3.35423 3.36439 3.36831 Beta virt. eigenvalues -- 3.38168 3.38894 3.39424 3.41367 3.42042 Beta virt. eigenvalues -- 3.43190 3.45152 3.45311 3.46973 3.48633 Beta virt. eigenvalues -- 3.49160 3.49512 3.50257 3.50714 3.53110 Beta virt. eigenvalues -- 3.54445 3.56228 3.56538 3.57586 3.59152 Beta virt. eigenvalues -- 3.59530 3.60905 3.61500 3.61659 3.62958 Beta virt. eigenvalues -- 3.64307 3.64827 3.65924 3.67561 3.67885 Beta virt. eigenvalues -- 3.69467 3.70865 3.71048 3.71916 3.73409 Beta virt. eigenvalues -- 3.73830 3.75504 3.76313 3.77711 3.78408 Beta virt. eigenvalues -- 3.78942 3.80096 3.80560 3.81349 3.83682 Beta virt. eigenvalues -- 3.84994 3.86698 3.87089 3.87925 3.88967 Beta virt. eigenvalues -- 3.91569 3.91969 3.92644 3.94711 3.96059 Beta virt. eigenvalues -- 3.97146 3.97867 3.98476 3.99778 4.00609 Beta virt. eigenvalues -- 4.00922 4.01583 4.03312 4.04371 4.04605 Beta virt. eigenvalues -- 4.05837 4.08013 4.08802 4.09596 4.09997 Beta virt. eigenvalues -- 4.12253 4.13599 4.16508 4.17735 4.18098 Beta virt. eigenvalues -- 4.20452 4.20611 4.22272 4.22897 4.23115 Beta virt. eigenvalues -- 4.24097 4.27365 4.28691 4.29693 4.30067 Beta virt. eigenvalues -- 4.31367 4.33753 4.34578 4.35985 4.36235 Beta virt. eigenvalues -- 4.37822 4.39252 4.41061 4.42117 4.42929 Beta virt. eigenvalues -- 4.44521 4.45862 4.46959 4.48329 4.49477 Beta virt. eigenvalues -- 4.51168 4.51648 4.52960 4.54384 4.55351 Beta virt. eigenvalues -- 4.55734 4.57339 4.58929 4.59852 4.60322 Beta virt. eigenvalues -- 4.62015 4.62468 4.64881 4.65402 4.66682 Beta virt. eigenvalues -- 4.67337 4.68087 4.68555 4.69446 4.71677 Beta virt. eigenvalues -- 4.72495 4.75290 4.76576 4.77686 4.78166 Beta virt. eigenvalues -- 4.81674 4.82816 4.84123 4.85847 4.87603 Beta virt. eigenvalues -- 4.88146 4.90097 4.92213 4.94183 4.95014 Beta virt. eigenvalues -- 4.96976 4.98891 4.99919 5.00929 5.03801 Beta virt. eigenvalues -- 5.04686 5.05016 5.07570 5.08012 5.09592 Beta virt. eigenvalues -- 5.10634 5.12202 5.13354 5.14436 5.15777 Beta virt. eigenvalues -- 5.18540 5.18547 5.20733 5.21612 5.22242 Beta virt. eigenvalues -- 5.24241 5.25408 5.26429 5.27565 5.28826 Beta virt. eigenvalues -- 5.29613 5.31450 5.32206 5.32970 5.36077 Beta virt. eigenvalues -- 5.37120 5.38055 5.40244 5.42550 5.42924 Beta virt. eigenvalues -- 5.45109 5.48023 5.48830 5.51560 5.52470 Beta virt. eigenvalues -- 5.54785 5.58593 5.59464 5.60322 5.61355 Beta virt. eigenvalues -- 5.62805 5.67380 5.70890 5.72231 5.79079 Beta virt. eigenvalues -- 5.84932 5.86223 5.87052 5.90546 5.91584 Beta virt. eigenvalues -- 5.93084 5.96701 5.97042 5.98817 6.00120 Beta virt. eigenvalues -- 6.02365 6.06523 6.07076 6.08869 6.11882 Beta virt. eigenvalues -- 6.14896 6.22299 6.24134 6.29306 6.35495 Beta virt. eigenvalues -- 6.39156 6.42889 6.47477 6.48815 6.51048 Beta virt. eigenvalues -- 6.53061 6.56005 6.57198 6.59874 6.60188 Beta virt. eigenvalues -- 6.63406 6.65921 6.67058 6.67703 6.70587 Beta virt. eigenvalues -- 6.73556 6.75664 6.77080 6.79322 6.81685 Beta virt. eigenvalues -- 6.84902 6.88257 6.91158 6.93873 6.95765 Beta virt. eigenvalues -- 6.97663 7.00670 7.02568 7.03438 7.05780 Beta virt. eigenvalues -- 7.06986 7.08512 7.09730 7.12180 7.14049 Beta virt. eigenvalues -- 7.18758 7.23074 7.26578 7.31345 7.33652 Beta virt. eigenvalues -- 7.39738 7.46858 7.50979 7.52150 7.60172 Beta virt. eigenvalues -- 7.71015 7.75134 7.78432 7.81155 7.86217 Beta virt. eigenvalues -- 8.08661 8.30613 8.33005 8.46981 15.20543 Beta virt. eigenvalues -- 15.76423 15.79390 16.23466 17.25981 17.52337 Beta virt. eigenvalues -- 18.01824 18.28123 19.19040 20.19825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.119504 0.368270 0.429441 0.512706 -0.834078 -0.183907 2 H 0.368270 0.377983 -0.007630 -0.024860 0.003406 0.010507 3 H 0.429441 -0.007630 0.400415 -0.000406 -0.132360 -0.071902 4 H 0.512706 -0.024860 -0.000406 0.440274 -0.075826 -0.034525 5 C -0.834078 0.003406 -0.132360 -0.075826 7.057416 -0.754079 6 C -0.183907 0.010507 -0.071902 -0.034525 -0.754079 8.239834 7 H 0.007044 0.000215 0.000085 0.000767 0.024895 0.020685 8 C -0.037132 -0.007189 0.007891 0.004138 -0.084085 -0.692328 9 H 0.001104 0.001565 -0.000505 -0.000710 -0.043538 0.128985 10 H 0.013758 -0.001249 0.002881 0.001353 -0.016937 -0.109588 11 C -0.009631 -0.000201 -0.002183 0.000416 0.015916 -0.114584 12 H -0.002251 -0.000353 -0.000548 -0.000132 0.010203 -0.046479 13 H 0.000378 0.000017 0.000186 -0.000019 0.001842 -0.001871 14 H -0.000034 -0.000392 -0.000422 0.000243 0.001231 -0.019326 15 C -0.156127 -0.000659 0.017063 -0.075522 -0.603593 -0.077090 16 H 0.034120 -0.001956 0.002775 0.002857 -0.068902 -0.155400 17 H -0.031967 -0.001494 0.002059 -0.008347 0.017432 -0.058883 18 H -0.052126 0.006391 0.001209 -0.036385 -0.202021 0.075659 19 O 0.121217 -0.000889 0.019028 0.019423 -0.456101 0.140937 20 O 0.007386 0.000776 0.001264 -0.007060 -0.114329 -0.049836 21 O 0.076616 -0.006078 0.044163 -0.001659 0.054207 -0.812451 22 O -0.004593 0.000171 -0.008255 0.001772 0.014389 -0.153960 23 H -0.005200 0.000210 0.005968 -0.001640 0.004235 0.001869 7 8 9 10 11 12 1 C 0.007044 -0.037132 0.001104 0.013758 -0.009631 -0.002251 2 H 0.000215 -0.007189 0.001565 -0.001249 -0.000201 -0.000353 3 H 0.000085 0.007891 -0.000505 0.002881 -0.002183 -0.000548 4 H 0.000767 0.004138 -0.000710 0.001353 0.000416 -0.000132 5 C 0.024895 -0.084085 -0.043538 -0.016937 0.015916 0.010203 6 C 0.020685 -0.692328 0.128985 -0.109588 -0.114584 -0.046479 7 H 0.527795 -0.008905 -0.018268 0.001342 0.003779 -0.000391 8 C -0.008905 6.345218 0.299600 0.486370 -0.127724 0.000413 9 H -0.018268 0.299600 0.642973 -0.052617 -0.110943 0.007806 10 H 0.001342 0.486370 -0.052617 0.485317 -0.056110 -0.011099 11 C 0.003779 -0.127724 -0.110943 -0.056110 6.250163 0.361507 12 H -0.000391 0.000413 0.007806 -0.011099 0.361507 0.365056 13 H 0.000352 -0.040834 -0.026846 0.002173 0.470189 -0.008278 14 H 0.001748 -0.006089 -0.022905 -0.000627 0.372814 0.012835 15 C -0.008336 0.070177 -0.030671 -0.009797 -0.010511 0.000830 16 H 0.002130 0.047780 -0.027663 -0.001076 0.005957 -0.000115 17 H -0.002177 0.024834 0.001040 -0.010077 -0.000987 0.000410 18 H 0.000329 -0.001318 0.002570 0.000924 -0.001667 0.000014 19 O 0.008809 0.010164 0.003939 0.002406 -0.004164 -0.000452 20 O 0.179156 0.009894 -0.005857 0.002822 0.003351 -0.000130 21 O 0.018524 0.059244 -0.006763 0.007490 -0.002341 0.043688 22 O -0.040472 0.049940 -0.005110 0.000071 0.018309 -0.003908 23 H -0.000923 -0.010900 -0.002614 -0.000269 -0.001400 -0.000835 13 14 15 16 17 18 1 C 0.000378 -0.000034 -0.156127 0.034120 -0.031967 -0.052126 2 H 0.000017 -0.000392 -0.000659 -0.001956 -0.001494 0.006391 3 H 0.000186 -0.000422 0.017063 0.002775 0.002059 0.001209 4 H -0.000019 0.000243 -0.075522 0.002857 -0.008347 -0.036385 5 C 0.001842 0.001231 -0.603593 -0.068902 0.017432 -0.202021 6 C -0.001871 -0.019326 -0.077090 -0.155400 -0.058883 0.075659 7 H 0.000352 0.001748 -0.008336 0.002130 -0.002177 0.000329 8 C -0.040834 -0.006089 0.070177 0.047780 0.024834 -0.001318 9 H -0.026846 -0.022905 -0.030671 -0.027663 0.001040 0.002570 10 H 0.002173 -0.000627 -0.009797 -0.001076 -0.010077 0.000924 11 C 0.470189 0.372814 -0.010511 0.005957 -0.000987 -0.001667 12 H -0.008278 0.012835 0.000830 -0.000115 0.000410 0.000014 13 H 0.371916 0.004032 0.000787 0.000986 0.000147 -0.000003 14 H 0.004032 0.350729 0.000259 0.000431 -0.000031 -0.000337 15 C 0.000787 0.000259 6.820381 0.411410 0.381300 0.554144 16 H 0.000986 0.000431 0.411410 0.513898 -0.001675 -0.078558 17 H 0.000147 -0.000031 0.381300 -0.001675 0.401449 -0.012897 18 H -0.000003 -0.000337 0.554144 -0.078558 -0.012897 0.600245 19 O -0.000245 0.000043 0.010931 0.015689 -0.008982 -0.025005 20 O 0.000276 0.000564 0.010170 0.008945 0.000264 0.005565 21 O -0.010739 0.008423 0.022552 0.007168 0.000674 -0.000599 22 O -0.001316 0.000700 -0.010768 0.001730 -0.002120 -0.000773 23 H 0.000094 -0.000134 0.001624 0.000408 0.000140 0.000138 19 20 21 22 23 1 C 0.121217 0.007386 0.076616 -0.004593 -0.005200 2 H -0.000889 0.000776 -0.006078 0.000171 0.000210 3 H 0.019028 0.001264 0.044163 -0.008255 0.005968 4 H 0.019423 -0.007060 -0.001659 0.001772 -0.001640 5 C -0.456101 -0.114329 0.054207 0.014389 0.004235 6 C 0.140937 -0.049836 -0.812451 -0.153960 0.001869 7 H 0.008809 0.179156 0.018524 -0.040472 -0.000923 8 C 0.010164 0.009894 0.059244 0.049940 -0.010900 9 H 0.003939 -0.005857 -0.006763 -0.005110 -0.002614 10 H 0.002406 0.002822 0.007490 0.000071 -0.000269 11 C -0.004164 0.003351 -0.002341 0.018309 -0.001400 12 H -0.000452 -0.000130 0.043688 -0.003908 -0.000835 13 H -0.000245 0.000276 -0.010739 -0.001316 0.000094 14 H 0.000043 0.000564 0.008423 0.000700 -0.000134 15 C 0.010931 0.010170 0.022552 -0.010768 0.001624 16 H 0.015689 0.008945 0.007168 0.001730 0.000408 17 H -0.008982 0.000264 0.000674 -0.002120 0.000140 18 H -0.025005 0.005565 -0.000599 -0.000773 0.000138 19 O 8.949356 -0.205329 0.003259 -0.016290 -0.002015 20 O -0.205329 8.630672 0.003686 -0.013337 0.004234 21 O 0.003259 0.003686 9.483146 -0.278809 0.036186 22 O -0.016290 -0.013337 -0.278809 8.621894 0.188260 23 H -0.002015 0.004234 0.036186 0.188260 0.587639 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.049588 0.006254 -0.008795 0.003869 -0.023518 0.050058 2 H 0.006254 0.002383 0.001610 -0.000557 0.002968 -0.012330 3 H -0.008795 0.001610 0.005917 -0.002401 0.011344 -0.015330 4 H 0.003869 -0.000557 -0.002401 0.002060 -0.003473 0.012317 5 C -0.023518 0.002968 0.011344 -0.003473 -0.033901 -0.023569 6 C 0.050058 -0.012330 -0.015330 0.012317 -0.023569 1.022871 7 H 0.000395 0.000042 0.000322 0.000002 0.002606 0.011208 8 C -0.005773 -0.000547 -0.000030 -0.000271 0.036835 -0.117644 9 H -0.000874 -0.000093 -0.000491 0.000055 -0.005375 -0.006031 10 H 0.000095 0.000257 0.000358 0.000096 0.001961 -0.028664 11 C 0.000789 -0.000044 0.000032 0.000000 -0.001322 0.012415 12 H 0.000176 0.000003 0.000154 -0.000002 -0.000186 -0.000402 13 H 0.000058 0.000003 0.000021 0.000002 -0.000281 0.000192 14 H 0.000179 -0.000009 0.000065 -0.000016 -0.000011 -0.003070 15 C -0.013724 0.001593 0.002875 -0.004051 -0.005361 -0.018406 16 H -0.000043 -0.000738 -0.000021 -0.000389 0.000821 -0.001585 17 H -0.003173 0.000383 0.000671 -0.001251 -0.006974 -0.009650 18 H 0.001481 0.000867 0.000475 0.001605 -0.000421 -0.007455 19 O -0.007982 0.000651 0.000419 -0.001624 -0.021395 0.003317 20 O 0.001045 0.000012 0.000067 -0.000049 0.000692 -0.004343 21 O -0.002286 0.001380 0.004728 0.000754 -0.006805 0.075815 22 O -0.000438 -0.000875 -0.007032 0.000707 -0.008149 -0.054402 23 H 0.000163 -0.000216 -0.000483 0.000207 0.002253 -0.006632 7 8 9 10 11 12 1 C 0.000395 -0.005773 -0.000874 0.000095 0.000789 0.000176 2 H 0.000042 -0.000547 -0.000093 0.000257 -0.000044 0.000003 3 H 0.000322 -0.000030 -0.000491 0.000358 0.000032 0.000154 4 H 0.000002 -0.000271 0.000055 0.000096 0.000000 -0.000002 5 C 0.002606 0.036835 -0.005375 0.001961 -0.001322 -0.000186 6 C 0.011208 -0.117644 -0.006031 -0.028664 0.012415 -0.000402 7 H 0.001798 -0.001696 -0.002270 0.000435 -0.000284 0.000016 8 C -0.001696 -0.065307 0.000305 0.015128 0.004773 0.003118 9 H -0.002270 0.000305 0.068846 -0.026980 0.009833 -0.000157 10 H 0.000435 0.015128 -0.026980 0.040124 0.000325 0.000020 11 C -0.000284 0.004773 0.009833 0.000325 0.004557 -0.001262 12 H 0.000016 0.003118 -0.000157 0.000020 -0.001262 -0.002507 13 H 0.000014 0.000097 -0.000337 0.000169 -0.001776 0.003104 14 H 0.000199 0.008109 -0.004453 0.003325 -0.005200 -0.002814 15 C 0.000639 0.001682 -0.002419 -0.000173 -0.001187 0.000198 16 H -0.000569 0.002530 0.004265 0.001129 -0.000498 0.000025 17 H 0.000121 0.002277 -0.002371 0.002595 -0.000775 0.000087 18 H 0.000161 -0.000714 -0.000815 -0.000573 0.000180 -0.000002 19 O -0.000728 0.001055 0.000740 -0.000115 -0.000363 -0.000084 20 O -0.000621 0.000624 0.001213 -0.000177 0.000117 -0.000005 21 O 0.003640 0.000611 -0.000679 -0.003300 0.001672 0.000131 22 O -0.007049 0.008414 0.005793 -0.002607 0.003470 -0.000932 23 H -0.000474 0.001269 0.000292 -0.000017 0.000240 -0.000019 13 14 15 16 17 18 1 C 0.000058 0.000179 -0.013724 -0.000043 -0.003173 0.001481 2 H 0.000003 -0.000009 0.001593 -0.000738 0.000383 0.000867 3 H 0.000021 0.000065 0.002875 -0.000021 0.000671 0.000475 4 H 0.000002 -0.000016 -0.004051 -0.000389 -0.001251 0.001605 5 C -0.000281 -0.000011 -0.005361 0.000821 -0.006974 -0.000421 6 C 0.000192 -0.003070 -0.018406 -0.001585 -0.009650 -0.007455 7 H 0.000014 0.000199 0.000639 -0.000569 0.000121 0.000161 8 C 0.000097 0.008109 0.001682 0.002530 0.002277 -0.000714 9 H -0.000337 -0.004453 -0.002419 0.004265 -0.002371 -0.000815 10 H 0.000169 0.003325 -0.000173 0.001129 0.002595 -0.000573 11 C -0.001776 -0.005200 -0.001187 -0.000498 -0.000775 0.000180 12 H 0.003104 -0.002814 0.000198 0.000025 0.000087 -0.000002 13 H -0.003622 0.001629 -0.000015 -0.000102 -0.000005 0.000019 14 H 0.001629 0.002254 0.000181 -0.000073 0.000052 0.000032 15 C -0.000015 0.000181 0.025796 0.002573 0.011262 -0.001062 16 H -0.000102 -0.000073 0.002573 -0.002529 -0.006925 0.005130 17 H -0.000005 0.000052 0.011262 -0.006925 0.006571 0.004889 18 H 0.000019 0.000032 -0.001062 0.005130 0.004889 -0.008170 19 O 0.000005 -0.000013 0.002919 -0.001766 0.001163 0.001468 20 O -0.000018 -0.000020 -0.000322 0.000668 -0.000395 0.000249 21 O 0.000982 0.000667 0.000683 0.001327 -0.000021 -0.000556 22 O -0.000526 -0.001977 -0.004440 0.000292 -0.000727 -0.000435 23 H -0.000041 0.000019 -0.000416 -0.000007 -0.000063 -0.000057 19 20 21 22 23 1 C -0.007982 0.001045 -0.002286 -0.000438 0.000163 2 H 0.000651 0.000012 0.001380 -0.000875 -0.000216 3 H 0.000419 0.000067 0.004728 -0.007032 -0.000483 4 H -0.001624 -0.000049 0.000754 0.000707 0.000207 5 C -0.021395 0.000692 -0.006805 -0.008149 0.002253 6 C 0.003317 -0.004343 0.075815 -0.054402 -0.006632 7 H -0.000728 -0.000621 0.003640 -0.007049 -0.000474 8 C 0.001055 0.000624 0.000611 0.008414 0.001269 9 H 0.000740 0.001213 -0.000679 0.005793 0.000292 10 H -0.000115 -0.000177 -0.003300 -0.002607 -0.000017 11 C -0.000363 0.000117 0.001672 0.003470 0.000240 12 H -0.000084 -0.000005 0.000131 -0.000932 -0.000019 13 H 0.000005 -0.000018 0.000982 -0.000526 -0.000041 14 H -0.000013 -0.000020 0.000667 -0.001977 0.000019 15 C 0.002919 -0.000322 0.000683 -0.004440 -0.000416 16 H -0.001766 0.000668 0.001327 0.000292 -0.000007 17 H 0.001163 -0.000395 -0.000021 -0.000727 -0.000063 18 H 0.001468 0.000249 -0.000556 -0.000435 -0.000057 19 O 0.048653 0.001434 0.002370 -0.000146 -0.000087 20 O 0.001434 -0.000130 -0.000156 0.000451 -0.000234 21 O 0.002370 -0.000156 -0.032175 -0.143278 -0.006379 22 O -0.000146 0.000451 -0.143278 0.458245 0.024316 23 H -0.000087 -0.000234 -0.006379 0.024316 -0.024976 Mulliken charges and spin densities: 1 2 1 C -1.374500 0.047545 2 H 0.283439 0.002997 3 H 0.289783 -0.005527 4 H 0.283142 0.007593 5 C 2.180677 -0.081258 6 C 0.717735 0.878680 7 H 0.281815 0.007907 8 C -0.399160 -0.105154 9 H 0.265428 0.037996 10 H 0.262541 0.003413 11 C -1.059955 0.025693 12 H 0.272208 -0.001341 13 H 0.236776 -0.000428 14 H 0.296243 -0.000944 15 C -1.318555 -0.001176 16 H 0.279059 0.003515 17 H 0.309890 -0.002259 18 H 0.164502 -0.003705 19 O -0.585731 0.029892 20 O -0.473145 0.000101 21 O -0.749590 -0.100873 22 O -0.357525 0.268675 23 H 0.194925 -0.011343 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.518137 0.052609 5 C 2.180677 -0.081258 6 C 0.717735 0.878680 8 C 0.128810 -0.063745 11 C -0.254728 0.022980 15 C -0.565104 -0.003625 19 O -0.585731 0.029892 20 O -0.191330 0.008008 21 O -0.749590 -0.100873 22 O -0.162600 0.257332 Electronic spatial extent (au): = 1498.8372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3885 Y= -1.7054 Z= 0.8389 Tot= 1.9399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4975 YY= -57.6279 ZZ= -62.6632 XY= -0.8055 XZ= -5.1806 YZ= 0.7087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9013 YY= 3.9683 ZZ= -1.0670 XY= -0.8055 XZ= -5.1806 YZ= 0.7087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8632 YYY= 25.9468 ZZZ= -0.3375 XYY= -5.8709 XXY= -5.7442 XXZ= 1.8978 XZZ= 2.1088 YZZ= 5.2728 YYZ= 1.5629 XYZ= -4.2000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -990.7867 YYYY= -517.4017 ZZZZ= -387.8461 XXXY= 8.5384 XXXZ= -0.5987 YYYX= -17.9872 YYYZ= 1.9988 ZZZX= -0.1322 ZZZY= -1.0664 XXYY= -269.0544 XXZZ= -235.3790 YYZZ= -149.0359 XXYZ= 4.1711 YYXZ= -2.7074 ZZXY= 2.0955 N-N= 6.219813117753D+02 E-N=-2.502200990323D+03 KE= 5.341583161631D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02026 22.77395 8.12631 7.59657 2 H(1) 0.00048 2.15124 0.76762 0.71758 3 H(1) -0.00044 -1.98601 -0.70866 -0.66246 4 H(1) 0.00245 10.96535 3.91271 3.65765 5 C(13) -0.01668 -18.75311 -6.69157 -6.25536 6 C(13) 0.04912 55.22366 19.70517 18.42063 7 H(1) -0.00005 -0.20446 -0.07296 -0.06820 8 C(13) -0.01650 -18.54694 -6.61801 -6.18659 9 H(1) 0.02392 106.94012 38.15889 35.67138 10 H(1) 0.01034 46.24076 16.49985 15.42426 11 C(13) 0.00337 3.78397 1.35021 1.26220 12 H(1) -0.00009 -0.39266 -0.14011 -0.13098 13 H(1) -0.00047 -2.10268 -0.75029 -0.70138 14 H(1) -0.00019 -0.83149 -0.29670 -0.27736 15 C(13) 0.00044 0.49950 0.17824 0.16662 16 H(1) -0.00020 -0.89821 -0.32050 -0.29961 17 H(1) -0.00001 -0.03299 -0.01177 -0.01100 18 H(1) -0.00042 -1.88955 -0.67424 -0.63029 19 O(17) 0.01946 -11.79871 -4.21007 -3.93563 20 O(17) 0.00155 -0.93786 -0.33465 -0.31284 21 O(17) 0.27701 -167.92111 -59.91842 -56.01245 22 O(17) 0.11902 -72.15031 -25.74502 -24.06675 23 H(1) -0.00427 -19.09713 -6.81433 -6.37012 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009667 -0.016789 0.007122 2 Atom 0.000584 -0.002230 0.001645 3 Atom 0.001386 -0.003306 0.001920 4 Atom 0.005976 -0.003790 -0.002186 5 Atom 0.005423 -0.001045 -0.004378 6 Atom -0.470015 -0.122986 0.593000 7 Atom -0.004124 0.000230 0.003895 8 Atom -0.007321 -0.008928 0.016249 9 Atom -0.003177 -0.005609 0.008787 10 Atom -0.005474 0.011650 -0.006176 11 Atom 0.011662 -0.005237 -0.006424 12 Atom 0.008217 -0.003961 -0.004257 13 Atom 0.004225 -0.002016 -0.002209 14 Atom 0.007774 -0.003323 -0.004451 15 Atom 0.003176 0.000804 -0.003980 16 Atom -0.000122 -0.000558 0.000680 17 Atom -0.000341 0.004038 -0.003696 18 Atom 0.002733 -0.000795 -0.001938 19 Atom 0.090359 -0.030316 -0.060043 20 Atom 0.005173 -0.000712 -0.004461 21 Atom 0.168992 0.033844 -0.202837 22 Atom -0.579705 0.761823 -0.182118 23 Atom 0.013829 0.005823 -0.019652 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004670 -0.027186 0.003863 2 Atom 0.003597 -0.006051 -0.006764 3 Atom -0.001755 -0.007501 0.003410 4 Atom 0.001282 -0.001557 -0.000196 5 Atom 0.001212 -0.001521 0.003296 6 Atom -0.081100 0.132929 -0.640256 7 Atom -0.001897 0.008458 -0.005802 8 Atom -0.004901 -0.013270 -0.004112 9 Atom -0.004774 -0.004652 0.005445 10 Atom -0.006785 -0.002142 0.007869 11 Atom -0.001258 -0.002976 0.000769 12 Atom -0.003089 0.002318 -0.000652 13 Atom -0.002453 -0.001737 0.000488 14 Atom 0.001122 -0.002257 -0.000215 15 Atom 0.006657 0.004146 0.002760 16 Atom 0.003914 0.004459 0.004241 17 Atom 0.005953 0.001459 0.002157 18 Atom 0.002971 0.001707 0.000877 19 Atom -0.088865 0.044449 -0.031664 20 Atom -0.001461 0.007782 -0.005936 21 Atom -0.058866 -0.040118 0.359268 22 Atom 0.127979 -0.070556 -0.716915 23 Atom -0.030525 -0.031421 0.007821 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0189 -2.542 -0.907 -0.848 0.6852 0.2774 0.6735 1 C(13) Bbb -0.0174 -2.329 -0.831 -0.777 -0.1139 0.9541 -0.2771 Bcc 0.0363 4.871 1.738 1.625 0.7194 -0.1132 -0.6853 Baa -0.0075 -3.979 -1.420 -1.327 0.1647 0.7361 0.6565 2 H(1) Bbb -0.0039 -2.060 -0.735 -0.687 0.8207 -0.4715 0.3227 Bcc 0.0113 6.039 2.155 2.014 -0.5471 -0.4856 0.6818 Baa -0.0064 -3.415 -1.219 -1.139 0.5688 -0.4418 0.6938 3 H(1) Bbb -0.0038 -2.009 -0.717 -0.670 0.4955 0.8573 0.1397 Bcc 0.0102 5.424 1.935 1.809 -0.6565 0.2644 0.7065 Baa -0.0040 -2.110 -0.753 -0.704 -0.1285 0.9917 -0.0033 4 H(1) Bbb -0.0025 -1.319 -0.471 -0.440 0.1774 0.0262 0.9838 Bcc 0.0064 3.430 1.224 1.144 0.9757 0.1258 -0.1793 Baa -0.0067 -0.901 -0.321 -0.300 0.1572 -0.5214 0.8387 5 C(13) Bbb 0.0010 0.130 0.046 0.043 -0.0474 0.8443 0.5338 Bcc 0.0057 0.770 0.275 0.257 0.9864 0.1236 -0.1080 Baa -0.4991 -66.976 -23.899 -22.341 0.2096 0.8544 0.4754 6 C(13) Bbb -0.4861 -65.229 -23.275 -21.758 0.9720 -0.1292 -0.1964 Bcc 0.9852 132.206 47.174 44.099 0.1064 -0.5032 0.8576 Baa -0.0098 -5.203 -1.856 -1.735 0.7997 -0.1809 -0.5726 7 H(1) Bbb -0.0024 -1.305 -0.466 -0.435 0.3952 0.8765 0.2750 Bcc 0.0122 6.508 2.322 2.171 0.4521 -0.4461 0.7724 Baa -0.0177 -2.370 -0.846 -0.791 0.7328 0.5793 0.3570 8 C(13) Bbb -0.0047 -0.624 -0.223 -0.208 -0.5505 0.8131 -0.1895 Bcc 0.0223 2.994 1.068 0.999 -0.4001 -0.0576 0.9147 Baa -0.0095 -5.056 -1.804 -1.686 0.5490 0.8289 -0.1073 9 H(1) Bbb -0.0034 -1.811 -0.646 -0.604 0.7567 -0.4384 0.4850 Bcc 0.0129 6.866 2.450 2.290 -0.3550 0.3474 0.8679 Baa -0.0092 -4.934 -1.761 -1.646 -0.2322 -0.4079 0.8830 10 H(1) Bbb -0.0076 -4.074 -1.454 -1.359 0.9243 0.1902 0.3309 Bcc 0.0169 9.009 3.215 3.005 -0.3029 0.8930 0.3329 Baa -0.0071 -0.950 -0.339 -0.317 0.1293 -0.3053 0.9434 11 C(13) Bbb -0.0052 -0.693 -0.247 -0.231 0.1223 0.9491 0.2904 Bcc 0.0122 1.643 0.586 0.548 0.9840 -0.0778 -0.1601 Baa -0.0048 -2.553 -0.911 -0.852 0.0595 0.7472 0.6619 12 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 -0.2822 -0.6234 0.7292 Bcc 0.0094 5.005 1.786 1.670 0.9575 -0.2302 0.1738 Baa -0.0029 -1.550 -0.553 -0.517 0.3796 0.8579 0.3463 13 H(1) Bbb -0.0026 -1.382 -0.493 -0.461 0.0860 -0.4055 0.9100 Bcc 0.0055 2.932 1.046 0.978 0.9211 -0.3156 -0.2277 Baa -0.0049 -2.590 -0.924 -0.864 0.1750 0.0103 0.9845 14 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 -0.0982 0.9951 0.0071 Bcc 0.0083 4.423 1.578 1.475 0.9797 0.0979 -0.1752 Baa -0.0059 -0.794 -0.283 -0.265 -0.4886 0.1297 0.8628 15 C(13) Bbb -0.0045 -0.609 -0.217 -0.203 -0.4741 0.7907 -0.3873 Bcc 0.0105 1.403 0.501 0.468 0.7325 0.5983 0.3248 Baa -0.0043 -2.274 -0.812 -0.759 -0.5911 0.7931 -0.1473 16 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 -0.5717 -0.2831 0.7700 Bcc 0.0085 4.510 1.609 1.504 0.5690 0.5393 0.6208 Baa -0.0045 -2.401 -0.857 -0.801 0.7960 -0.5896 0.1369 17 H(1) Bbb -0.0042 -2.260 -0.807 -0.754 -0.2308 -0.0865 0.9691 Bcc 0.0087 4.661 1.663 1.555 0.5596 0.8030 0.2050 Baa -0.0026 -1.365 -0.487 -0.455 -0.5206 0.5537 0.6499 18 H(1) Bbb -0.0024 -1.280 -0.457 -0.427 0.1598 -0.6846 0.7112 Bcc 0.0050 2.645 0.944 0.882 0.8387 0.4741 0.2679 Baa -0.0828 5.993 2.138 1.999 0.2398 0.7658 0.5967 19 O(17) Bbb -0.0685 4.955 1.768 1.653 -0.4648 -0.4490 0.7631 Bcc 0.1513 -10.948 -3.906 -3.652 0.8523 -0.4603 0.2482 Baa -0.0109 0.791 0.282 0.264 -0.3611 0.4292 0.8279 20 O(17) Bbb -0.0002 0.013 0.005 0.004 0.5210 0.8292 -0.2026 Bcc 0.0111 -0.804 -0.287 -0.268 0.7734 -0.3581 0.5230 Baa -0.4628 33.485 11.948 11.169 -0.0032 -0.5864 0.8100 21 O(17) Bbb 0.1367 -9.892 -3.530 -3.300 0.9107 0.3328 0.2445 Bcc 0.3260 -23.593 -8.418 -7.870 -0.4129 0.7385 0.5330 Baa -0.5921 42.841 15.287 14.290 0.9948 -0.0456 0.0915 22 O(17) Bbb -0.5684 41.128 14.676 13.719 -0.0587 0.4780 0.8764 Bcc 1.1605 -83.969 -29.962 -28.009 0.0837 0.8772 -0.4728 Baa -0.0409 -21.810 -7.782 -7.275 0.5840 0.2525 0.7715 23 H(1) Bbb -0.0117 -6.241 -2.227 -2.082 0.3270 0.7967 -0.5083 Bcc 0.0526 28.051 10.009 9.357 0.7430 -0.5491 -0.3827 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\28-Nov-2017\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0, 2\C,-1.533063158,-0.6796395628,1.6442402744\H,-1.1362315671,-1.5835021 756,2.1043573822\H,-1.2682638447,0.1721878875,2.2669942666\H,-2.618254 4067,-0.7608187489,1.5930173985\C,-0.962700761,-0.5239820896,0.2369665 08\C,0.5278498612,-0.2494546086,0.3000998294\H,-0.4121690618,1.5567577 42,-1.3230421302\C,1.5392204253,-0.9591759168,-0.5395437359\H,1.335696 4613,-0.7156961745,-1.5912622989\H,1.374828892,-2.0366853015,-0.464490 8332\C,2.9822444846,-0.6175613413,-0.197199371\H,3.2128719063,-0.87588 22165,0.8357013221\H,3.6610850927,-1.1676563364,-0.8472993763\H,3.1745 134929,0.4463630228,-0.3214746975\C,-1.3173389759,-1.7220822818,-0.631 4700873\H,-0.971131226,-1.5865200243,-1.6532813703\H,-0.8798963865,-2. 6352704505,-0.2286292342\H,-2.3999839325,-1.8369394228,-0.6474400083\O ,-1.6395675155,0.652517452,-0.250381294\O,-1.1538963124,0.9732691653,- 1.5484185533\O,0.9214086048,0.7896728782,1.0177140028\O,0.7251391803,2 .0752412984,0.2856966963\H,-0.0576022534,2.4052752057,0.7428323104\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-537.1673613\S2=0.765179\S2-1=0.\S 2A=0.750103\RMSD=8.073e-09\RMSF=4.747e-03\Dipole=0.1903811,-0.6824314, 0.283762\Quadrupole=-2.2360544,2.8229329,-0.5868784,-0.5832846,-3.8896 58,0.5820237\PG=C01 [X(C6H13O4)]\\@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 8 days 7 hours 55 minutes 31.5 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 20:11:35 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.533063158,-0.6796395628,1.6442402744 H,0,-1.1362315671,-1.5835021756,2.1043573822 H,0,-1.2682638447,0.1721878875,2.2669942666 H,0,-2.6182544067,-0.7608187489,1.5930173985 C,0,-0.962700761,-0.5239820896,0.236966508 C,0,0.5278498612,-0.2494546086,0.3000998294 H,0,-0.4121690618,1.556757742,-1.3230421302 C,0,1.5392204253,-0.9591759168,-0.5395437359 H,0,1.3356964613,-0.7156961745,-1.5912622989 H,0,1.374828892,-2.0366853015,-0.4644908332 C,0,2.9822444846,-0.6175613413,-0.197199371 H,0,3.2128719063,-0.8758822165,0.8357013221 H,0,3.6610850927,-1.1676563364,-0.8472993763 H,0,3.1745134929,0.4463630228,-0.3214746975 C,0,-1.3173389759,-1.7220822818,-0.6314700873 H,0,-0.971131226,-1.5865200243,-1.6532813703 H,0,-0.8798963865,-2.6352704505,-0.2286292342 H,0,-2.3999839325,-1.8369394228,-0.6474400083 O,0,-1.6395675155,0.652517452,-0.250381294 O,0,-1.1538963124,0.9732691653,-1.5484185533 O,0,0.9214086048,0.7896728782,1.0177140028 O,0,0.7251391803,2.0752412984,0.2856966963 H,0,-0.0576022534,2.4052752057,0.7428323104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5264 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5169 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5216 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4422 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.4938 calculate D2E/DX2 analytically ! ! R9 R(6,21) 1.3227 calculate D2E/DX2 analytically ! ! R10 R(7,20) 0.9703 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0986 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5219 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0874 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0888 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4226 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4923 frozen, calculate D2E/DX2 analyt! ! R22 R(22,23) 0.9647 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6202 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7216 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7537 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1301 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.9132 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6612 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.3189 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.0262 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.6719 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.282 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.1236 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8819 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 123.771 calculate D2E/DX2 analytically ! ! A14 A(5,6,21) 117.2007 calculate D2E/DX2 analytically ! ! A15 A(8,6,21) 118.4718 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 107.9013 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 109.1519 calculate D2E/DX2 analytically ! ! A18 A(6,8,11) 114.1329 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 104.861 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 109.9541 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 110.4008 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 111.148 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 110.0817 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.1781 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.3152 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.6189 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.3918 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.3432 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.8102 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 108.8544 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.9078 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.4183 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.4309 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.3936 calculate D2E/DX2 analytically ! ! A35 A(7,20,19) 100.6399 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 111.8078 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 99.7291 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.1464 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 59.2867 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 176.6652 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.8806 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.3137 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -63.3078 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.4828 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.084 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 57.2944 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,8) 132.8047 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,21) -55.8996 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,8) 7.6453 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,21) 178.941 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,8) -115.1102 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,21) 56.1854 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 176.1841 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -62.4368 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 56.7194 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -59.0381 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 62.341 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -178.5029 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 63.2966 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -175.3242 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -56.1681 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) 176.9335 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 59.8901 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -64.8779 calculate D2E/DX2 analytically ! ! D28 D(5,6,8,9) 63.5252 calculate D2E/DX2 analytically ! ! D29 D(5,6,8,10) -49.8965 calculate D2E/DX2 analytically ! ! D30 D(5,6,8,11) -173.9483 calculate D2E/DX2 analytically ! ! D31 D(21,6,8,9) -107.6671 calculate D2E/DX2 analytically ! ! D32 D(21,6,8,10) 138.9112 calculate D2E/DX2 analytically ! ! D33 D(21,6,8,11) 14.8594 calculate D2E/DX2 analytically ! ! D34 D(5,6,21,22) -78.5759 calculate D2E/DX2 analytically ! ! D35 D(8,6,21,22) 93.1963 calculate D2E/DX2 analytically ! ! D36 D(6,8,11,12) 60.0877 calculate D2E/DX2 analytically ! ! D37 D(6,8,11,13) -179.9013 calculate D2E/DX2 analytically ! ! D38 D(6,8,11,14) -59.7748 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) -178.514 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -58.5031 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,14) 61.6234 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -63.2911 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) 56.7199 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,14) 176.8464 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,7) -89.5052 calculate D2E/DX2 analytically ! ! D46 D(6,21,22,23) 104.0179 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533063 -0.679640 1.644240 2 1 0 -1.136232 -1.583502 2.104357 3 1 0 -1.268264 0.172188 2.266994 4 1 0 -2.618254 -0.760819 1.593017 5 6 0 -0.962701 -0.523982 0.236967 6 6 0 0.527850 -0.249455 0.300100 7 1 0 -0.412169 1.556758 -1.323042 8 6 0 1.539220 -0.959176 -0.539544 9 1 0 1.335696 -0.715696 -1.591262 10 1 0 1.374829 -2.036685 -0.464491 11 6 0 2.982244 -0.617561 -0.197199 12 1 0 3.212872 -0.875882 0.835701 13 1 0 3.661085 -1.167656 -0.847299 14 1 0 3.174513 0.446363 -0.321475 15 6 0 -1.317339 -1.722082 -0.631470 16 1 0 -0.971131 -1.586520 -1.653281 17 1 0 -0.879896 -2.635270 -0.228629 18 1 0 -2.399984 -1.836939 -0.647440 19 8 0 -1.639568 0.652517 -0.250381 20 8 0 -1.153896 0.973269 -1.548419 21 8 0 0.921409 0.789673 1.017714 22 8 0 0.725139 2.075241 0.285697 23 1 0 -0.057602 2.405275 0.742832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089105 0.000000 3 H 1.087911 1.768143 0.000000 4 H 1.089428 1.770499 1.774041 0.000000 5 C 1.526421 2.154030 2.167726 2.153096 0.000000 6 C 2.497826 2.793599 2.696754 3.439637 1.516935 7 H 3.881062 4.704526 3.941864 4.329131 2.658231 8 C 3.779680 3.812878 4.127785 4.676725 2.655555 9 H 4.324299 4.530024 4.738680 5.076948 2.943094 10 H 3.839812 3.620743 4.396143 4.669678 2.871299 11 C 4.876757 4.815813 4.976221 5.881410 3.969868 12 H 4.818314 4.585293 4.819505 5.881224 4.232933 13 H 5.781445 5.647960 5.982682 6.749131 4.792634 14 H 5.224289 5.346731 5.149137 6.219222 4.286020 15 C 2.512386 2.745315 3.462913 2.750410 1.521642 16 H 3.465811 3.761265 4.306960 3.732727 2.168431 17 H 2.785455 2.571916 3.776346 3.139085 2.163602 18 H 2.709740 3.038699 3.716357 2.495061 2.138180 19 O 2.318529 3.286020 2.589549 2.520608 1.442154 20 O 3.615100 4.458718 3.900280 3.875568 2.337930 21 O 2.928455 3.323648 2.595507 3.906944 2.425927 22 O 3.812412 4.489836 3.394232 4.574998 3.099539 23 H 3.536413 4.350579 2.962339 4.159796 3.107354 6 7 8 9 10 6 C 0.000000 7 H 2.603964 0.000000 8 C 1.493846 3.278980 0.000000 9 H 2.108850 2.879414 1.098552 0.000000 10 H 2.120416 4.104060 1.092558 1.736709 0.000000 11 C 2.531178 4.185359 1.521913 2.159667 2.160820 12 H 2.808669 4.870198 2.167798 3.072393 2.533055 13 H 3.460749 4.923430 2.154179 2.482978 2.475625 14 H 2.806305 3.885924 2.167320 2.518728 3.069991 15 C 2.537947 3.471080 2.958109 2.995432 2.715626 16 H 2.801854 3.209625 2.817062 2.466502 2.668220 17 H 2.820181 4.357707 2.959407 3.232706 2.344722 18 H 3.462680 3.990617 4.037257 4.012891 3.784519 19 O 2.411282 1.864070 3.575733 3.538667 4.045274 20 O 2.782147 0.970264 3.464830 3.008739 4.077889 21 O 1.322741 2.801069 2.421821 3.040482 3.223480 22 O 2.333097 2.037237 3.248298 3.418346 4.229990 23 H 2.754334 2.261313 3.938764 4.138809 4.820840 11 12 13 14 15 11 C 0.000000 12 H 1.089405 0.000000 13 H 1.089063 1.765933 0.000000 14 H 1.088277 1.757515 1.765871 0.000000 15 C 4.460378 4.836472 5.013848 4.997498 0.000000 16 H 4.322989 4.919952 4.720432 4.805486 1.087352 17 H 4.357553 4.580284 4.812188 5.093459 1.089747 18 H 5.536965 5.884513 6.101184 6.032806 1.088838 19 O 4.793441 5.202091 5.636157 4.819018 2.426476 20 O 4.632947 5.307735 5.315936 4.529697 2.851741 21 O 2.775494 2.838663 3.849057 2.643439 3.747094 22 O 3.546674 3.898775 4.518832 3.003554 4.408240 23 H 4.388835 4.633640 5.396572 3.926405 4.528877 16 17 18 19 20 16 H 0.000000 17 H 1.771394 0.000000 18 H 1.765233 1.767315 0.000000 19 O 2.725477 3.374481 2.633113 0.000000 20 O 2.568447 3.852075 3.203400 1.422554 0.000000 21 O 4.045024 4.065502 4.550108 2.861027 3.305395 22 O 4.477216 5.002958 5.093358 2.811292 2.847647 23 H 4.744505 5.198750 5.041428 2.561493 2.915876 21 22 23 21 O 0.000000 22 O 1.492333 0.000000 23 H 1.908977 0.964665 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604461 -0.485380 1.636425 2 1 0 -1.258896 -1.375418 2.160416 3 1 0 -1.308994 0.391354 2.208779 4 1 0 -2.691346 -0.518666 1.569883 5 6 0 -1.004935 -0.447455 0.233182 6 6 0 0.495890 -0.239691 0.307028 7 1 0 -0.330286 1.500557 -1.444999 8 6 0 1.485239 -1.048604 -0.466551 9 1 0 1.310427 -0.863959 -1.535272 10 1 0 1.268092 -2.110155 -0.326404 11 6 0 2.937373 -0.753786 -0.119266 12 1 0 3.138840 -0.955708 0.932133 13 1 0 3.599269 -1.375788 -0.720155 14 1 0 3.182493 0.289750 -0.307137 15 6 0 -1.402849 -1.680940 -0.564045 16 1 0 -1.034296 -1.627746 -1.585648 17 1 0 -1.016260 -2.585863 -0.095842 18 1 0 -2.489371 -1.745651 -0.593226 19 8 0 -1.616644 0.725747 -0.340593 20 8 0 -1.095507 0.939240 -1.646922 21 8 0 0.927439 0.823804 0.964590 22 8 0 0.804849 2.067444 0.148877 23 1 0 0.031687 2.462554 0.569219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6069924 1.0923669 0.9477859 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.9970964905 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.9813117753 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-f052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.167361279 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13129195D+03 **** Warning!!: The largest beta MO coefficient is 0.12375781D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 8.39D+01 2.35D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D+01 3.26D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.21D-01 1.41D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.38D-02 1.55D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.00D-04 1.19D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.29D-06 1.31D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.47D-08 1.08D-05. 53 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.55D-10 1.08D-06. 11 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.34D-12 9.20D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.46D-14 1.01D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.79D-15 3.76D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 7.13D-16 1.82D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 2.61D-15 4.89D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.87D-15 2.37D-09. 2 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 1.43D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 564 with 72 vectors. Isotropic polarizability for W= 0.000000 96.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32547 -19.31455 -19.31393 -19.30171 -10.36340 Alpha occ. eigenvalues -- -10.36130 -10.30032 -10.28671 -10.28145 -10.27846 Alpha occ. eigenvalues -- -1.24521 -1.22772 -1.06655 -1.01570 -0.90123 Alpha occ. eigenvalues -- -0.87205 -0.80324 -0.77892 -0.71408 -0.67148 Alpha occ. eigenvalues -- -0.63120 -0.61745 -0.59824 -0.57590 -0.55299 Alpha occ. eigenvalues -- -0.54330 -0.52850 -0.52780 -0.49958 -0.48661 Alpha occ. eigenvalues -- -0.48029 -0.47339 -0.45810 -0.45329 -0.44453 Alpha occ. eigenvalues -- -0.43776 -0.41033 -0.39195 -0.37644 -0.35736 Alpha occ. eigenvalues -- -0.29512 Alpha virt. eigenvalues -- 0.02810 0.03344 0.03660 0.03843 0.05114 Alpha virt. eigenvalues -- 0.05355 0.05549 0.05819 0.06315 0.07069 Alpha virt. eigenvalues -- 0.07384 0.07967 0.08036 0.08299 0.09684 Alpha virt. eigenvalues -- 0.10536 0.11091 0.11261 0.11477 0.11819 Alpha virt. eigenvalues -- 0.12066 0.12549 0.13230 0.13622 0.14200 Alpha virt. eigenvalues -- 0.14452 0.14765 0.15315 0.15533 0.15656 Alpha virt. eigenvalues -- 0.16221 0.16961 0.17282 0.17706 0.18477 Alpha virt. eigenvalues -- 0.18985 0.19346 0.20606 0.20811 0.21184 Alpha virt. eigenvalues -- 0.21566 0.22139 0.22576 0.22870 0.23571 Alpha virt. eigenvalues -- 0.23676 0.23835 0.24348 0.24906 0.25350 Alpha virt. eigenvalues -- 0.25718 0.26485 0.26731 0.26881 0.27668 Alpha virt. eigenvalues -- 0.27891 0.28476 0.28845 0.29140 0.29374 Alpha virt. eigenvalues -- 0.30422 0.30973 0.31548 0.31862 0.32296 Alpha virt. eigenvalues -- 0.33381 0.33679 0.33895 0.34285 0.34603 Alpha virt. eigenvalues -- 0.35126 0.35357 0.35818 0.36127 0.37093 Alpha virt. eigenvalues -- 0.37308 0.37955 0.38309 0.38845 0.39087 Alpha virt. eigenvalues -- 0.39161 0.39843 0.39993 0.40448 0.40929 Alpha virt. eigenvalues -- 0.41751 0.41870 0.42382 0.42586 0.42803 Alpha virt. eigenvalues -- 0.44069 0.44251 0.44475 0.45168 0.45421 Alpha virt. eigenvalues -- 0.45742 0.46358 0.46439 0.46802 0.47162 Alpha virt. eigenvalues -- 0.47599 0.47830 0.48486 0.49185 0.49300 Alpha virt. eigenvalues -- 0.49716 0.49901 0.50707 0.51068 0.51718 Alpha virt. eigenvalues -- 0.51882 0.52025 0.52261 0.53293 0.53462 Alpha virt. eigenvalues -- 0.53799 0.54300 0.54470 0.55471 0.55761 Alpha virt. eigenvalues -- 0.56593 0.56799 0.57711 0.58021 0.58578 Alpha virt. eigenvalues -- 0.59282 0.59797 0.59924 0.61100 0.61819 Alpha virt. eigenvalues -- 0.61942 0.62635 0.63187 0.63615 0.63813 Alpha virt. eigenvalues -- 0.64331 0.65019 0.66198 0.66886 0.67525 Alpha virt. eigenvalues -- 0.67758 0.68903 0.69568 0.69828 0.69971 Alpha virt. eigenvalues -- 0.71555 0.72652 0.73799 0.74582 0.75040 Alpha virt. eigenvalues -- 0.75401 0.75680 0.76160 0.76759 0.77373 Alpha virt. eigenvalues -- 0.78041 0.78571 0.79649 0.80162 0.80457 Alpha virt. eigenvalues -- 0.81256 0.81844 0.82073 0.83161 0.83666 Alpha virt. eigenvalues -- 0.84223 0.84515 0.84997 0.85532 0.86263 Alpha virt. eigenvalues -- 0.87589 0.87718 0.88440 0.88734 0.89209 Alpha virt. eigenvalues -- 0.89501 0.90039 0.90737 0.90991 0.91364 Alpha virt. eigenvalues -- 0.92401 0.92694 0.92928 0.93393 0.94470 Alpha virt. eigenvalues -- 0.95040 0.96177 0.96558 0.96920 0.97273 Alpha virt. eigenvalues -- 0.97719 0.98126 0.98683 0.99007 1.00157 Alpha virt. eigenvalues -- 1.00281 1.00760 1.01163 1.01846 1.02540 Alpha virt. eigenvalues -- 1.02996 1.03481 1.04272 1.05041 1.05127 Alpha virt. eigenvalues -- 1.06369 1.06721 1.07022 1.07815 1.08165 Alpha virt. eigenvalues -- 1.08969 1.09646 1.09989 1.10861 1.11607 Alpha virt. eigenvalues -- 1.12134 1.12691 1.12869 1.13593 1.14408 Alpha virt. eigenvalues -- 1.15102 1.15940 1.16299 1.16795 1.17218 Alpha virt. eigenvalues -- 1.18271 1.18809 1.19371 1.20361 1.21851 Alpha virt. eigenvalues -- 1.22439 1.22663 1.23160 1.23869 1.24089 Alpha virt. eigenvalues -- 1.25104 1.25672 1.25937 1.26382 1.26863 Alpha virt. eigenvalues -- 1.27829 1.29356 1.29903 1.30867 1.31358 Alpha virt. eigenvalues -- 1.32256 1.32572 1.33029 1.34346 1.35216 Alpha virt. eigenvalues -- 1.35509 1.36856 1.37013 1.37120 1.37661 Alpha virt. eigenvalues -- 1.38289 1.38760 1.39730 1.40762 1.41135 Alpha virt. eigenvalues -- 1.41974 1.42440 1.43041 1.43624 1.44281 Alpha virt. eigenvalues -- 1.44460 1.45638 1.46351 1.47738 1.48207 Alpha virt. eigenvalues -- 1.48710 1.49528 1.50636 1.51360 1.52105 Alpha virt. eigenvalues -- 1.52368 1.53566 1.54233 1.54891 1.55676 Alpha virt. eigenvalues -- 1.56187 1.57034 1.57796 1.58028 1.58451 Alpha virt. eigenvalues -- 1.58918 1.59696 1.60180 1.60966 1.61361 Alpha virt. eigenvalues -- 1.61394 1.62194 1.62986 1.63563 1.64176 Alpha virt. eigenvalues -- 1.64916 1.65196 1.65539 1.66042 1.66315 Alpha virt. eigenvalues -- 1.67567 1.68158 1.69330 1.70008 1.70745 Alpha virt. eigenvalues -- 1.71026 1.72767 1.73294 1.73744 1.74496 Alpha virt. eigenvalues -- 1.75177 1.75299 1.76618 1.76792 1.77987 Alpha virt. eigenvalues -- 1.78535 1.80184 1.80526 1.81117 1.81998 Alpha virt. eigenvalues -- 1.82059 1.83543 1.83873 1.84828 1.85828 Alpha virt. eigenvalues -- 1.86824 1.87634 1.87964 1.88754 1.89649 Alpha virt. eigenvalues -- 1.90013 1.90788 1.91308 1.92926 1.93087 Alpha virt. eigenvalues -- 1.93665 1.94400 1.96002 1.97316 1.97873 Alpha virt. eigenvalues -- 2.00290 2.00567 2.01045 2.01143 2.02850 Alpha virt. eigenvalues -- 2.03040 2.04100 2.04477 2.05173 2.05868 Alpha virt. eigenvalues -- 2.08058 2.10191 2.10548 2.11627 2.11907 Alpha virt. eigenvalues -- 2.12527 2.13190 2.14059 2.15296 2.16111 Alpha virt. eigenvalues -- 2.17107 2.17465 2.18040 2.19781 2.20295 Alpha virt. eigenvalues -- 2.20907 2.21365 2.22749 2.23741 2.24160 Alpha virt. eigenvalues -- 2.25490 2.25893 2.27118 2.28676 2.29020 Alpha virt. eigenvalues -- 2.30909 2.32048 2.33122 2.33459 2.34194 Alpha virt. eigenvalues -- 2.34797 2.35764 2.36376 2.37238 2.38653 Alpha virt. eigenvalues -- 2.40856 2.42487 2.43333 2.43943 2.45945 Alpha virt. eigenvalues -- 2.47181 2.48626 2.50046 2.51070 2.53999 Alpha virt. eigenvalues -- 2.55550 2.57950 2.58250 2.59778 2.60389 Alpha virt. eigenvalues -- 2.61744 2.64072 2.64770 2.66790 2.68742 Alpha virt. eigenvalues -- 2.68890 2.70788 2.72323 2.74861 2.75410 Alpha virt. eigenvalues -- 2.77551 2.79583 2.80493 2.81090 2.82547 Alpha virt. eigenvalues -- 2.85310 2.85644 2.86714 2.87860 2.91077 Alpha virt. eigenvalues -- 2.93095 2.94843 2.96127 2.96980 2.99309 Alpha virt. eigenvalues -- 3.01856 3.02845 3.03919 3.06064 3.08898 Alpha virt. eigenvalues -- 3.09541 3.10549 3.12916 3.15896 3.18242 Alpha virt. eigenvalues -- 3.20070 3.22116 3.23294 3.23804 3.23972 Alpha virt. eigenvalues -- 3.24252 3.27539 3.28242 3.29492 3.31004 Alpha virt. eigenvalues -- 3.32818 3.35174 3.36009 3.36559 3.37749 Alpha virt. eigenvalues -- 3.38658 3.39316 3.41162 3.41873 3.42941 Alpha virt. eigenvalues -- 3.44635 3.45173 3.46485 3.48259 3.49063 Alpha virt. eigenvalues -- 3.49251 3.49884 3.50545 3.52780 3.54204 Alpha virt. eigenvalues -- 3.56013 3.56085 3.57406 3.59029 3.59266 Alpha virt. eigenvalues -- 3.60446 3.60658 3.61380 3.62583 3.63835 Alpha virt. eigenvalues -- 3.64455 3.65617 3.67350 3.67741 3.69099 Alpha virt. eigenvalues -- 3.70296 3.70876 3.71659 3.73195 3.73543 Alpha virt. eigenvalues -- 3.75251 3.76131 3.77445 3.78057 3.78463 Alpha virt. eigenvalues -- 3.79643 3.80323 3.81059 3.83466 3.84335 Alpha virt. eigenvalues -- 3.86499 3.86824 3.87602 3.88533 3.91062 Alpha virt. eigenvalues -- 3.91210 3.92432 3.94266 3.95077 3.96711 Alpha virt. eigenvalues -- 3.97662 3.97878 3.98752 4.00330 4.00685 Alpha virt. eigenvalues -- 4.01340 4.02984 4.04163 4.04309 4.05563 Alpha virt. eigenvalues -- 4.07793 4.08540 4.09411 4.09726 4.11986 Alpha virt. eigenvalues -- 4.13261 4.16143 4.17387 4.17756 4.20121 Alpha virt. eigenvalues -- 4.20288 4.21948 4.22280 4.22814 4.23859 Alpha virt. eigenvalues -- 4.27141 4.28132 4.29326 4.29785 4.31116 Alpha virt. eigenvalues -- 4.33556 4.34295 4.35661 4.35918 4.37553 Alpha virt. eigenvalues -- 4.38782 4.40751 4.41742 4.42724 4.44295 Alpha virt. eigenvalues -- 4.45670 4.46653 4.48158 4.49190 4.50828 Alpha virt. eigenvalues -- 4.51260 4.52749 4.54104 4.55111 4.55438 Alpha virt. eigenvalues -- 4.57184 4.58750 4.59673 4.60234 4.61678 Alpha virt. eigenvalues -- 4.62179 4.64750 4.65249 4.66536 4.67145 Alpha virt. eigenvalues -- 4.67953 4.68301 4.69288 4.71574 4.72139 Alpha virt. eigenvalues -- 4.75140 4.76346 4.77556 4.77786 4.81528 Alpha virt. eigenvalues -- 4.82608 4.84023 4.85660 4.87349 4.87961 Alpha virt. eigenvalues -- 4.89933 4.92019 4.93995 4.94878 4.96783 Alpha virt. eigenvalues -- 4.98645 4.99727 5.00726 5.03586 5.04533 Alpha virt. eigenvalues -- 5.04877 5.07396 5.07879 5.09447 5.10418 Alpha virt. eigenvalues -- 5.12083 5.13204 5.14148 5.15573 5.18316 Alpha virt. eigenvalues -- 5.18452 5.20602 5.21425 5.21929 5.24044 Alpha virt. eigenvalues -- 5.25313 5.26257 5.27406 5.28738 5.29418 Alpha virt. eigenvalues -- 5.31264 5.31939 5.32805 5.35904 5.36962 Alpha virt. eigenvalues -- 5.37868 5.40086 5.42343 5.42730 5.44997 Alpha virt. eigenvalues -- 5.47872 5.48627 5.51492 5.52165 5.54642 Alpha virt. eigenvalues -- 5.58540 5.58951 5.60207 5.61283 5.62538 Alpha virt. eigenvalues -- 5.67129 5.70731 5.71928 5.78928 5.84836 Alpha virt. eigenvalues -- 5.86134 5.86811 5.90436 5.91374 5.93012 Alpha virt. eigenvalues -- 5.96566 5.96965 5.98727 5.99989 6.02248 Alpha virt. eigenvalues -- 6.06433 6.06969 6.08726 6.11773 6.14553 Alpha virt. eigenvalues -- 6.21866 6.24012 6.29053 6.35239 6.38828 Alpha virt. eigenvalues -- 6.42444 6.46953 6.48621 6.50766 6.52453 Alpha virt. eigenvalues -- 6.55964 6.56959 6.59607 6.60096 6.62629 Alpha virt. eigenvalues -- 6.65779 6.67007 6.67469 6.70525 6.73526 Alpha virt. eigenvalues -- 6.75531 6.76819 6.79211 6.81756 6.84171 Alpha virt. eigenvalues -- 6.87877 6.90963 6.93285 6.95379 6.97434 Alpha virt. eigenvalues -- 7.00086 7.02363 7.02948 7.05477 7.06575 Alpha virt. eigenvalues -- 7.07809 7.08815 7.11407 7.13825 7.18354 Alpha virt. eigenvalues -- 7.22856 7.26463 7.30914 7.33527 7.39169 Alpha virt. eigenvalues -- 7.46592 7.50626 7.51735 7.59584 7.70694 Alpha virt. eigenvalues -- 7.74919 7.78330 7.80799 7.85999 8.08048 Alpha virt. eigenvalues -- 8.30536 8.32006 8.46908 15.20009 15.76281 Alpha virt. eigenvalues -- 15.79226 16.22946 17.25766 17.51877 18.01656 Alpha virt. eigenvalues -- 18.28068 19.19016 20.19266 Beta occ. eigenvalues -- -19.32627 -19.31303 -19.30729 -19.30171 -10.36197 Beta occ. eigenvalues -- -10.35348 -10.30076 -10.28625 -10.28143 -10.27840 Beta occ. eigenvalues -- -1.23953 -1.22175 -1.05092 -1.01398 -0.89582 Beta occ. eigenvalues -- -0.87061 -0.80238 -0.76807 -0.71043 -0.65777 Beta occ. eigenvalues -- -0.62689 -0.60872 -0.59358 -0.56916 -0.54847 Beta occ. eigenvalues -- -0.53726 -0.52656 -0.51645 -0.49814 -0.48482 Beta occ. eigenvalues -- -0.47912 -0.47086 -0.45587 -0.45102 -0.43984 Beta occ. eigenvalues -- -0.43405 -0.40365 -0.38816 -0.37572 -0.35436 Beta virt. eigenvalues -- -0.02309 0.02895 0.03433 0.03803 0.04184 Beta virt. eigenvalues -- 0.05284 0.05452 0.05733 0.06080 0.06536 Beta virt. eigenvalues -- 0.07399 0.08085 0.08176 0.08260 0.09437 Beta virt. eigenvalues -- 0.10148 0.10631 0.11164 0.11409 0.11557 Beta virt. eigenvalues -- 0.11907 0.12261 0.12689 0.13344 0.13832 Beta virt. eigenvalues -- 0.14281 0.14531 0.14909 0.15467 0.15644 Beta virt. eigenvalues -- 0.15791 0.16340 0.17020 0.17511 0.17790 Beta virt. eigenvalues -- 0.18555 0.19358 0.19460 0.20751 0.20918 Beta virt. eigenvalues -- 0.21330 0.21680 0.22318 0.22752 0.23019 Beta virt. eigenvalues -- 0.23655 0.23877 0.23954 0.24422 0.25043 Beta virt. eigenvalues -- 0.25729 0.26021 0.26691 0.26825 0.27035 Beta virt. eigenvalues -- 0.27997 0.28014 0.28668 0.29119 0.29354 Beta virt. eigenvalues -- 0.29693 0.30565 0.31210 0.31708 0.32039 Beta virt. eigenvalues -- 0.32463 0.33517 0.33771 0.34065 0.34455 Beta virt. eigenvalues -- 0.34712 0.35396 0.35607 0.36030 0.36252 Beta virt. eigenvalues -- 0.37279 0.37401 0.38056 0.38493 0.38989 Beta virt. eigenvalues -- 0.39231 0.39278 0.39974 0.40143 0.40620 Beta virt. eigenvalues -- 0.41214 0.41834 0.41994 0.42491 0.42704 Beta virt. eigenvalues -- 0.42854 0.44200 0.44403 0.44594 0.45283 Beta virt. eigenvalues -- 0.45469 0.45810 0.46456 0.46625 0.46988 Beta virt. eigenvalues -- 0.47260 0.47726 0.48050 0.48683 0.49301 Beta virt. eigenvalues -- 0.49538 0.49818 0.50012 0.50803 0.51067 Beta virt. eigenvalues -- 0.51821 0.51944 0.52184 0.52348 0.53345 Beta virt. eigenvalues -- 0.53536 0.54087 0.54357 0.54499 0.55572 Beta virt. eigenvalues -- 0.55872 0.56665 0.56977 0.57793 0.58102 Beta virt. eigenvalues -- 0.58688 0.59481 0.59828 0.60118 0.61218 Beta virt. eigenvalues -- 0.61905 0.61963 0.62757 0.63284 0.63813 Beta virt. eigenvalues -- 0.64014 0.64353 0.65087 0.66236 0.67011 Beta virt. eigenvalues -- 0.67658 0.67864 0.68953 0.69654 0.69898 Beta virt. eigenvalues -- 0.70043 0.71576 0.72747 0.73910 0.74661 Beta virt. eigenvalues -- 0.75012 0.75457 0.75806 0.76308 0.76808 Beta virt. eigenvalues -- 0.77452 0.78114 0.78617 0.79648 0.80239 Beta virt. eigenvalues -- 0.80513 0.81278 0.81944 0.82166 0.83294 Beta virt. eigenvalues -- 0.83748 0.84291 0.84542 0.85031 0.85676 Beta virt. eigenvalues -- 0.86347 0.87625 0.87851 0.88414 0.88798 Beta virt. eigenvalues -- 0.89208 0.89614 0.90167 0.90836 0.91036 Beta virt. eigenvalues -- 0.91463 0.92506 0.92736 0.93021 0.93430 Beta virt. eigenvalues -- 0.94561 0.95087 0.96210 0.96624 0.97002 Beta virt. eigenvalues -- 0.97301 0.97803 0.98129 0.98922 0.99102 Beta virt. eigenvalues -- 1.00187 1.00426 1.00887 1.01348 1.01954 Beta virt. eigenvalues -- 1.02582 1.03110 1.03530 1.04369 1.05167 Beta virt. eigenvalues -- 1.05227 1.06487 1.06871 1.07064 1.07888 Beta virt. eigenvalues -- 1.08211 1.08980 1.09651 1.10128 1.10898 Beta virt. eigenvalues -- 1.11659 1.12195 1.12757 1.12963 1.13719 Beta virt. eigenvalues -- 1.14513 1.15159 1.15976 1.16327 1.16815 Beta virt. eigenvalues -- 1.17276 1.18285 1.18852 1.19426 1.20359 Beta virt. eigenvalues -- 1.21875 1.22470 1.22732 1.23186 1.23902 Beta virt. eigenvalues -- 1.24194 1.25170 1.25750 1.25975 1.26488 Beta virt. eigenvalues -- 1.26948 1.27927 1.29404 1.29964 1.30876 Beta virt. eigenvalues -- 1.31366 1.32310 1.32731 1.33024 1.34383 Beta virt. eigenvalues -- 1.35250 1.35646 1.36949 1.37091 1.37150 Beta virt. eigenvalues -- 1.37693 1.38326 1.38837 1.39901 1.40954 Beta virt. eigenvalues -- 1.41178 1.41985 1.42646 1.43095 1.43682 Beta virt. eigenvalues -- 1.44371 1.44520 1.45678 1.46438 1.47776 Beta virt. eigenvalues -- 1.48281 1.48806 1.49669 1.50717 1.51452 Beta virt. eigenvalues -- 1.52222 1.52504 1.53659 1.54300 1.54921 Beta virt. eigenvalues -- 1.55823 1.56400 1.57102 1.57915 1.58095 Beta virt. eigenvalues -- 1.58506 1.58996 1.59780 1.60284 1.61080 Beta virt. eigenvalues -- 1.61421 1.61438 1.62293 1.62965 1.63683 Beta virt. eigenvalues -- 1.64267 1.64936 1.65316 1.65600 1.66123 Beta virt. eigenvalues -- 1.66532 1.67717 1.68330 1.69506 1.70205 Beta virt. eigenvalues -- 1.70867 1.71207 1.72795 1.73375 1.73825 Beta virt. eigenvalues -- 1.74531 1.75313 1.75476 1.76708 1.76951 Beta virt. eigenvalues -- 1.78041 1.78720 1.80358 1.80574 1.81257 Beta virt. eigenvalues -- 1.82066 1.82259 1.83623 1.83919 1.85096 Beta virt. eigenvalues -- 1.85885 1.86975 1.87866 1.88093 1.88884 Beta virt. eigenvalues -- 1.89802 1.90111 1.91008 1.91425 1.93062 Beta virt. eigenvalues -- 1.93384 1.93817 1.94477 1.96120 1.97481 Beta virt. eigenvalues -- 1.98226 2.00494 2.00766 2.01174 2.01321 Beta virt. eigenvalues -- 2.02951 2.03143 2.04229 2.04593 2.05313 Beta virt. eigenvalues -- 2.06075 2.08201 2.10368 2.10610 2.11757 Beta virt. eigenvalues -- 2.11969 2.12702 2.13476 2.14194 2.15519 Beta virt. eigenvalues -- 2.16203 2.17309 2.17622 2.18123 2.19898 Beta virt. eigenvalues -- 2.20435 2.21078 2.21529 2.22973 2.23987 Beta virt. eigenvalues -- 2.24289 2.25633 2.26056 2.27280 2.28767 Beta virt. eigenvalues -- 2.29123 2.31237 2.32221 2.33206 2.33574 Beta virt. eigenvalues -- 2.34235 2.34926 2.35934 2.36466 2.37569 Beta virt. eigenvalues -- 2.38863 2.40957 2.42601 2.43485 2.44271 Beta virt. eigenvalues -- 2.46099 2.47471 2.48813 2.50274 2.51282 Beta virt. eigenvalues -- 2.54233 2.55866 2.58271 2.58400 2.59961 Beta virt. eigenvalues -- 2.60717 2.61886 2.64287 2.64959 2.67013 Beta virt. eigenvalues -- 2.68949 2.69092 2.70995 2.72507 2.75088 Beta virt. eigenvalues -- 2.75639 2.77694 2.79769 2.80688 2.81284 Beta virt. eigenvalues -- 2.82749 2.85548 2.85746 2.87050 2.88024 Beta virt. eigenvalues -- 2.91304 2.93206 2.95005 2.96388 2.97304 Beta virt. eigenvalues -- 2.99593 3.02078 3.03085 3.04590 3.06218 Beta virt. eigenvalues -- 3.09054 3.09800 3.11061 3.13522 3.16080 Beta virt. eigenvalues -- 3.18447 3.20343 3.22551 3.23470 3.24069 Beta virt. eigenvalues -- 3.24315 3.24490 3.27962 3.28610 3.29986 Beta virt. eigenvalues -- 3.31198 3.33012 3.35423 3.36439 3.36831 Beta virt. eigenvalues -- 3.38168 3.38894 3.39424 3.41367 3.42042 Beta virt. eigenvalues -- 3.43190 3.45152 3.45311 3.46973 3.48633 Beta virt. eigenvalues -- 3.49160 3.49512 3.50257 3.50714 3.53110 Beta virt. eigenvalues -- 3.54445 3.56228 3.56538 3.57586 3.59152 Beta virt. eigenvalues -- 3.59530 3.60905 3.61500 3.61659 3.62958 Beta virt. eigenvalues -- 3.64307 3.64827 3.65924 3.67561 3.67885 Beta virt. eigenvalues -- 3.69467 3.70865 3.71048 3.71916 3.73409 Beta virt. eigenvalues -- 3.73830 3.75504 3.76313 3.77711 3.78408 Beta virt. eigenvalues -- 3.78942 3.80096 3.80560 3.81349 3.83682 Beta virt. eigenvalues -- 3.84994 3.86698 3.87089 3.87925 3.88967 Beta virt. eigenvalues -- 3.91569 3.91969 3.92644 3.94711 3.96059 Beta virt. eigenvalues -- 3.97146 3.97867 3.98476 3.99778 4.00609 Beta virt. eigenvalues -- 4.00922 4.01583 4.03312 4.04371 4.04605 Beta virt. eigenvalues -- 4.05837 4.08013 4.08802 4.09596 4.09997 Beta virt. eigenvalues -- 4.12253 4.13599 4.16508 4.17735 4.18098 Beta virt. eigenvalues -- 4.20452 4.20611 4.22272 4.22897 4.23115 Beta virt. eigenvalues -- 4.24097 4.27365 4.28691 4.29693 4.30067 Beta virt. eigenvalues -- 4.31367 4.33753 4.34578 4.35985 4.36235 Beta virt. eigenvalues -- 4.37822 4.39252 4.41061 4.42117 4.42929 Beta virt. eigenvalues -- 4.44521 4.45862 4.46959 4.48329 4.49477 Beta virt. eigenvalues -- 4.51168 4.51648 4.52960 4.54384 4.55351 Beta virt. eigenvalues -- 4.55734 4.57339 4.58929 4.59852 4.60322 Beta virt. eigenvalues -- 4.62015 4.62468 4.64881 4.65402 4.66682 Beta virt. eigenvalues -- 4.67337 4.68087 4.68555 4.69446 4.71677 Beta virt. eigenvalues -- 4.72495 4.75290 4.76576 4.77686 4.78166 Beta virt. eigenvalues -- 4.81674 4.82816 4.84123 4.85847 4.87603 Beta virt. eigenvalues -- 4.88146 4.90097 4.92213 4.94183 4.95014 Beta virt. eigenvalues -- 4.96976 4.98891 4.99919 5.00929 5.03801 Beta virt. eigenvalues -- 5.04686 5.05016 5.07570 5.08012 5.09592 Beta virt. eigenvalues -- 5.10634 5.12202 5.13354 5.14436 5.15777 Beta virt. eigenvalues -- 5.18540 5.18547 5.20733 5.21612 5.22242 Beta virt. eigenvalues -- 5.24241 5.25408 5.26429 5.27565 5.28826 Beta virt. eigenvalues -- 5.29613 5.31450 5.32206 5.32970 5.36077 Beta virt. eigenvalues -- 5.37120 5.38055 5.40244 5.42550 5.42924 Beta virt. eigenvalues -- 5.45109 5.48023 5.48830 5.51560 5.52470 Beta virt. eigenvalues -- 5.54785 5.58593 5.59464 5.60322 5.61355 Beta virt. eigenvalues -- 5.62805 5.67380 5.70890 5.72231 5.79079 Beta virt. eigenvalues -- 5.84932 5.86223 5.87052 5.90546 5.91584 Beta virt. eigenvalues -- 5.93084 5.96701 5.97042 5.98817 6.00120 Beta virt. eigenvalues -- 6.02365 6.06523 6.07076 6.08869 6.11882 Beta virt. eigenvalues -- 6.14896 6.22299 6.24134 6.29306 6.35495 Beta virt. eigenvalues -- 6.39156 6.42889 6.47477 6.48815 6.51048 Beta virt. eigenvalues -- 6.53061 6.56005 6.57198 6.59874 6.60188 Beta virt. eigenvalues -- 6.63406 6.65921 6.67058 6.67703 6.70587 Beta virt. eigenvalues -- 6.73556 6.75664 6.77080 6.79322 6.81685 Beta virt. eigenvalues -- 6.84902 6.88257 6.91158 6.93873 6.95765 Beta virt. eigenvalues -- 6.97663 7.00670 7.02568 7.03438 7.05780 Beta virt. eigenvalues -- 7.06986 7.08512 7.09730 7.12180 7.14049 Beta virt. eigenvalues -- 7.18758 7.23074 7.26578 7.31345 7.33652 Beta virt. eigenvalues -- 7.39738 7.46858 7.50979 7.52150 7.60172 Beta virt. eigenvalues -- 7.71015 7.75134 7.78432 7.81155 7.86217 Beta virt. eigenvalues -- 8.08661 8.30613 8.33005 8.46981 15.20543 Beta virt. eigenvalues -- 15.76423 15.79390 16.23466 17.25981 17.52337 Beta virt. eigenvalues -- 18.01824 18.28123 19.19040 20.19825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.119504 0.368270 0.429441 0.512706 -0.834077 -0.183907 2 H 0.368270 0.377983 -0.007630 -0.024860 0.003406 0.010507 3 H 0.429441 -0.007630 0.400415 -0.000406 -0.132360 -0.071902 4 H 0.512706 -0.024860 -0.000406 0.440274 -0.075826 -0.034525 5 C -0.834077 0.003406 -0.132360 -0.075826 7.057416 -0.754081 6 C -0.183907 0.010507 -0.071902 -0.034525 -0.754081 8.239835 7 H 0.007044 0.000215 0.000085 0.000767 0.024895 0.020685 8 C -0.037132 -0.007189 0.007891 0.004138 -0.084084 -0.692329 9 H 0.001104 0.001565 -0.000505 -0.000710 -0.043538 0.128985 10 H 0.013758 -0.001249 0.002881 0.001353 -0.016937 -0.109588 11 C -0.009631 -0.000201 -0.002183 0.000416 0.015916 -0.114583 12 H -0.002251 -0.000353 -0.000548 -0.000132 0.010203 -0.046479 13 H 0.000378 0.000017 0.000186 -0.000019 0.001842 -0.001871 14 H -0.000034 -0.000392 -0.000422 0.000243 0.001231 -0.019326 15 C -0.156127 -0.000659 0.017063 -0.075522 -0.603593 -0.077090 16 H 0.034120 -0.001956 0.002775 0.002857 -0.068902 -0.155400 17 H -0.031967 -0.001494 0.002059 -0.008347 0.017432 -0.058883 18 H -0.052126 0.006391 0.001209 -0.036385 -0.202022 0.075659 19 O 0.121217 -0.000889 0.019028 0.019423 -0.456101 0.140937 20 O 0.007386 0.000776 0.001264 -0.007060 -0.114329 -0.049837 21 O 0.076617 -0.006078 0.044163 -0.001659 0.054207 -0.812450 22 O -0.004593 0.000171 -0.008255 0.001772 0.014389 -0.153961 23 H -0.005200 0.000210 0.005968 -0.001640 0.004235 0.001869 7 8 9 10 11 12 1 C 0.007044 -0.037132 0.001104 0.013758 -0.009631 -0.002251 2 H 0.000215 -0.007189 0.001565 -0.001249 -0.000201 -0.000353 3 H 0.000085 0.007891 -0.000505 0.002881 -0.002183 -0.000548 4 H 0.000767 0.004138 -0.000710 0.001353 0.000416 -0.000132 5 C 0.024895 -0.084084 -0.043538 -0.016937 0.015916 0.010203 6 C 0.020685 -0.692329 0.128985 -0.109588 -0.114583 -0.046479 7 H 0.527796 -0.008905 -0.018268 0.001342 0.003779 -0.000391 8 C -0.008905 6.345219 0.299600 0.486370 -0.127725 0.000413 9 H -0.018268 0.299600 0.642973 -0.052617 -0.110943 0.007806 10 H 0.001342 0.486370 -0.052617 0.485316 -0.056110 -0.011099 11 C 0.003779 -0.127725 -0.110943 -0.056110 6.250164 0.361507 12 H -0.000391 0.000413 0.007806 -0.011099 0.361507 0.365056 13 H 0.000352 -0.040834 -0.026846 0.002173 0.470189 -0.008278 14 H 0.001748 -0.006089 -0.022905 -0.000627 0.372814 0.012835 15 C -0.008336 0.070177 -0.030671 -0.009797 -0.010511 0.000830 16 H 0.002130 0.047780 -0.027663 -0.001076 0.005957 -0.000115 17 H -0.002177 0.024833 0.001040 -0.010077 -0.000987 0.000410 18 H 0.000329 -0.001318 0.002570 0.000924 -0.001667 0.000014 19 O 0.008809 0.010164 0.003939 0.002406 -0.004164 -0.000452 20 O 0.179155 0.009894 -0.005857 0.002822 0.003351 -0.000130 21 O 0.018524 0.059244 -0.006763 0.007490 -0.002341 0.043688 22 O -0.040472 0.049940 -0.005110 0.000071 0.018309 -0.003908 23 H -0.000923 -0.010900 -0.002614 -0.000269 -0.001400 -0.000835 13 14 15 16 17 18 1 C 0.000378 -0.000034 -0.156127 0.034120 -0.031967 -0.052126 2 H 0.000017 -0.000392 -0.000659 -0.001956 -0.001494 0.006391 3 H 0.000186 -0.000422 0.017063 0.002775 0.002059 0.001209 4 H -0.000019 0.000243 -0.075522 0.002857 -0.008347 -0.036385 5 C 0.001842 0.001231 -0.603593 -0.068902 0.017432 -0.202022 6 C -0.001871 -0.019326 -0.077090 -0.155400 -0.058883 0.075659 7 H 0.000352 0.001748 -0.008336 0.002130 -0.002177 0.000329 8 C -0.040834 -0.006089 0.070177 0.047780 0.024833 -0.001318 9 H -0.026846 -0.022905 -0.030671 -0.027663 0.001040 0.002570 10 H 0.002173 -0.000627 -0.009797 -0.001076 -0.010077 0.000924 11 C 0.470189 0.372814 -0.010511 0.005957 -0.000987 -0.001667 12 H -0.008278 0.012835 0.000830 -0.000115 0.000410 0.000014 13 H 0.371916 0.004032 0.000787 0.000986 0.000147 -0.000003 14 H 0.004032 0.350729 0.000259 0.000431 -0.000031 -0.000337 15 C 0.000787 0.000259 6.820382 0.411410 0.381300 0.554145 16 H 0.000986 0.000431 0.411410 0.513898 -0.001675 -0.078558 17 H 0.000147 -0.000031 0.381300 -0.001675 0.401449 -0.012897 18 H -0.000003 -0.000337 0.554145 -0.078558 -0.012897 0.600245 19 O -0.000245 0.000043 0.010931 0.015689 -0.008982 -0.025005 20 O 0.000276 0.000564 0.010170 0.008945 0.000264 0.005565 21 O -0.010739 0.008423 0.022552 0.007168 0.000674 -0.000599 22 O -0.001316 0.000700 -0.010768 0.001730 -0.002120 -0.000773 23 H 0.000094 -0.000134 0.001624 0.000408 0.000140 0.000138 19 20 21 22 23 1 C 0.121217 0.007386 0.076617 -0.004593 -0.005200 2 H -0.000889 0.000776 -0.006078 0.000171 0.000210 3 H 0.019028 0.001264 0.044163 -0.008255 0.005968 4 H 0.019423 -0.007060 -0.001659 0.001772 -0.001640 5 C -0.456101 -0.114329 0.054207 0.014389 0.004235 6 C 0.140937 -0.049837 -0.812450 -0.153961 0.001869 7 H 0.008809 0.179155 0.018524 -0.040472 -0.000923 8 C 0.010164 0.009894 0.059244 0.049940 -0.010900 9 H 0.003939 -0.005857 -0.006763 -0.005110 -0.002614 10 H 0.002406 0.002822 0.007490 0.000071 -0.000269 11 C -0.004164 0.003351 -0.002341 0.018309 -0.001400 12 H -0.000452 -0.000130 0.043688 -0.003908 -0.000835 13 H -0.000245 0.000276 -0.010739 -0.001316 0.000094 14 H 0.000043 0.000564 0.008423 0.000700 -0.000134 15 C 0.010931 0.010170 0.022552 -0.010768 0.001624 16 H 0.015689 0.008945 0.007168 0.001730 0.000408 17 H -0.008982 0.000264 0.000674 -0.002120 0.000140 18 H -0.025005 0.005565 -0.000599 -0.000773 0.000138 19 O 8.949357 -0.205329 0.003259 -0.016290 -0.002015 20 O -0.205329 8.630671 0.003686 -0.013337 0.004234 21 O 0.003259 0.003686 9.483146 -0.278809 0.036186 22 O -0.016290 -0.013337 -0.278809 8.621895 0.188260 23 H -0.002015 0.004234 0.036186 0.188260 0.587639 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.049588 0.006254 -0.008795 0.003869 -0.023518 0.050058 2 H 0.006254 0.002383 0.001610 -0.000557 0.002968 -0.012330 3 H -0.008795 0.001610 0.005917 -0.002401 0.011344 -0.015330 4 H 0.003869 -0.000557 -0.002401 0.002060 -0.003473 0.012317 5 C -0.023518 0.002968 0.011344 -0.003473 -0.033901 -0.023569 6 C 0.050058 -0.012330 -0.015330 0.012317 -0.023569 1.022869 7 H 0.000395 0.000042 0.000322 0.000002 0.002606 0.011208 8 C -0.005773 -0.000547 -0.000030 -0.000271 0.036835 -0.117643 9 H -0.000874 -0.000093 -0.000491 0.000055 -0.005375 -0.006032 10 H 0.000095 0.000257 0.000358 0.000096 0.001961 -0.028664 11 C 0.000789 -0.000044 0.000032 0.000000 -0.001322 0.012415 12 H 0.000176 0.000003 0.000154 -0.000002 -0.000186 -0.000402 13 H 0.000058 0.000003 0.000021 0.000002 -0.000281 0.000192 14 H 0.000179 -0.000009 0.000065 -0.000016 -0.000011 -0.003070 15 C -0.013724 0.001593 0.002875 -0.004051 -0.005361 -0.018406 16 H -0.000043 -0.000738 -0.000021 -0.000389 0.000821 -0.001585 17 H -0.003173 0.000383 0.000671 -0.001251 -0.006974 -0.009650 18 H 0.001481 0.000867 0.000475 0.001605 -0.000421 -0.007455 19 O -0.007982 0.000651 0.000419 -0.001624 -0.021395 0.003317 20 O 0.001045 0.000012 0.000067 -0.000049 0.000692 -0.004343 21 O -0.002286 0.001380 0.004728 0.000754 -0.006805 0.075816 22 O -0.000438 -0.000875 -0.007032 0.000707 -0.008149 -0.054402 23 H 0.000163 -0.000216 -0.000483 0.000207 0.002253 -0.006632 7 8 9 10 11 12 1 C 0.000395 -0.005773 -0.000874 0.000095 0.000789 0.000176 2 H 0.000042 -0.000547 -0.000093 0.000257 -0.000044 0.000003 3 H 0.000322 -0.000030 -0.000491 0.000358 0.000032 0.000154 4 H 0.000002 -0.000271 0.000055 0.000096 0.000000 -0.000002 5 C 0.002606 0.036835 -0.005375 0.001961 -0.001322 -0.000186 6 C 0.011208 -0.117643 -0.006032 -0.028664 0.012415 -0.000402 7 H 0.001798 -0.001696 -0.002270 0.000435 -0.000284 0.000016 8 C -0.001696 -0.065307 0.000305 0.015128 0.004773 0.003118 9 H -0.002270 0.000305 0.068846 -0.026980 0.009833 -0.000157 10 H 0.000435 0.015128 -0.026980 0.040124 0.000325 0.000020 11 C -0.000284 0.004773 0.009833 0.000325 0.004557 -0.001262 12 H 0.000016 0.003118 -0.000157 0.000020 -0.001262 -0.002507 13 H 0.000014 0.000097 -0.000337 0.000169 -0.001776 0.003104 14 H 0.000199 0.008109 -0.004453 0.003325 -0.005200 -0.002814 15 C 0.000639 0.001682 -0.002419 -0.000173 -0.001187 0.000198 16 H -0.000569 0.002530 0.004265 0.001129 -0.000498 0.000025 17 H 0.000121 0.002277 -0.002371 0.002595 -0.000775 0.000087 18 H 0.000161 -0.000714 -0.000815 -0.000573 0.000180 -0.000002 19 O -0.000728 0.001055 0.000740 -0.000115 -0.000363 -0.000084 20 O -0.000621 0.000624 0.001213 -0.000177 0.000117 -0.000005 21 O 0.003640 0.000611 -0.000679 -0.003300 0.001672 0.000131 22 O -0.007049 0.008414 0.005793 -0.002607 0.003470 -0.000932 23 H -0.000474 0.001269 0.000292 -0.000017 0.000240 -0.000019 13 14 15 16 17 18 1 C 0.000058 0.000179 -0.013724 -0.000043 -0.003173 0.001481 2 H 0.000003 -0.000009 0.001593 -0.000738 0.000383 0.000867 3 H 0.000021 0.000065 0.002875 -0.000021 0.000671 0.000475 4 H 0.000002 -0.000016 -0.004051 -0.000389 -0.001251 0.001605 5 C -0.000281 -0.000011 -0.005361 0.000821 -0.006974 -0.000421 6 C 0.000192 -0.003070 -0.018406 -0.001585 -0.009650 -0.007455 7 H 0.000014 0.000199 0.000639 -0.000569 0.000121 0.000161 8 C 0.000097 0.008109 0.001682 0.002530 0.002277 -0.000714 9 H -0.000337 -0.004453 -0.002419 0.004265 -0.002371 -0.000815 10 H 0.000169 0.003325 -0.000173 0.001129 0.002595 -0.000573 11 C -0.001776 -0.005200 -0.001187 -0.000498 -0.000775 0.000180 12 H 0.003104 -0.002814 0.000198 0.000025 0.000087 -0.000002 13 H -0.003622 0.001629 -0.000015 -0.000102 -0.000005 0.000019 14 H 0.001629 0.002254 0.000181 -0.000073 0.000052 0.000032 15 C -0.000015 0.000181 0.025796 0.002573 0.011262 -0.001062 16 H -0.000102 -0.000073 0.002573 -0.002529 -0.006925 0.005130 17 H -0.000005 0.000052 0.011262 -0.006925 0.006571 0.004889 18 H 0.000019 0.000032 -0.001062 0.005130 0.004889 -0.008170 19 O 0.000005 -0.000013 0.002919 -0.001766 0.001163 0.001468 20 O -0.000018 -0.000020 -0.000322 0.000668 -0.000395 0.000249 21 O 0.000982 0.000667 0.000683 0.001327 -0.000021 -0.000556 22 O -0.000526 -0.001977 -0.004440 0.000292 -0.000727 -0.000435 23 H -0.000041 0.000019 -0.000416 -0.000007 -0.000063 -0.000057 19 20 21 22 23 1 C -0.007982 0.001045 -0.002286 -0.000438 0.000163 2 H 0.000651 0.000012 0.001380 -0.000875 -0.000216 3 H 0.000419 0.000067 0.004728 -0.007032 -0.000483 4 H -0.001624 -0.000049 0.000754 0.000707 0.000207 5 C -0.021395 0.000692 -0.006805 -0.008149 0.002253 6 C 0.003317 -0.004343 0.075816 -0.054402 -0.006632 7 H -0.000728 -0.000621 0.003640 -0.007049 -0.000474 8 C 0.001055 0.000624 0.000611 0.008414 0.001269 9 H 0.000740 0.001213 -0.000679 0.005793 0.000292 10 H -0.000115 -0.000177 -0.003300 -0.002607 -0.000017 11 C -0.000363 0.000117 0.001672 0.003470 0.000240 12 H -0.000084 -0.000005 0.000131 -0.000932 -0.000019 13 H 0.000005 -0.000018 0.000982 -0.000526 -0.000041 14 H -0.000013 -0.000020 0.000667 -0.001977 0.000019 15 C 0.002919 -0.000322 0.000683 -0.004440 -0.000416 16 H -0.001766 0.000668 0.001327 0.000292 -0.000007 17 H 0.001163 -0.000395 -0.000021 -0.000727 -0.000063 18 H 0.001468 0.000249 -0.000556 -0.000435 -0.000057 19 O 0.048653 0.001434 0.002370 -0.000146 -0.000087 20 O 0.001434 -0.000130 -0.000156 0.000451 -0.000234 21 O 0.002370 -0.000156 -0.032175 -0.143278 -0.006379 22 O -0.000146 0.000451 -0.143278 0.458247 0.024316 23 H -0.000087 -0.000234 -0.006379 0.024316 -0.024976 Mulliken charges and spin densities: 1 2 1 C -1.374500 0.047545 2 H 0.283438 0.002997 3 H 0.289783 -0.005527 4 H 0.283142 0.007593 5 C 2.180677 -0.081258 6 C 0.717735 0.878679 7 H 0.281815 0.007907 8 C -0.399159 -0.105154 9 H 0.265428 0.037996 10 H 0.262541 0.003413 11 C -1.059955 0.025693 12 H 0.272208 -0.001341 13 H 0.236776 -0.000428 14 H 0.296243 -0.000944 15 C -1.318556 -0.001176 16 H 0.279059 0.003515 17 H 0.309890 -0.002259 18 H 0.164502 -0.003705 19 O -0.585731 0.029892 20 O -0.473145 0.000101 21 O -0.749590 -0.100873 22 O -0.357526 0.268677 23 H 0.194925 -0.011343 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.518137 0.052609 5 C 2.180677 -0.081258 6 C 0.717735 0.878679 8 C 0.128810 -0.063745 11 C -0.254729 0.022980 15 C -0.565105 -0.003625 19 O -0.585731 0.029892 20 O -0.191330 0.008008 21 O -0.749590 -0.100873 22 O -0.162600 0.257334 APT charges: 1 1 C -0.011669 2 H 0.008720 3 H 0.012157 4 H 0.003632 5 C 0.412268 6 C 0.170389 7 H 0.276053 8 C 0.011245 9 H -0.011406 10 H -0.008107 11 C 0.069201 12 H -0.008950 13 H -0.017999 14 H 0.003573 15 C -0.031548 16 H 0.018925 17 H 0.006390 18 H 0.003771 19 O -0.339809 20 O -0.324437 21 O 0.079570 22 O -0.575045 23 H 0.253077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012839 5 C 0.412268 6 C 0.170389 8 C -0.008267 11 C 0.045825 15 C -0.002462 19 O -0.339809 20 O -0.048384 21 O 0.079570 22 O -0.321967 Electronic spatial extent (au): = 1498.8372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3884 Y= -1.7054 Z= 0.8389 Tot= 1.9399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4975 YY= -57.6279 ZZ= -62.6631 XY= -0.8055 XZ= -5.1806 YZ= 0.7087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9013 YY= 3.9683 ZZ= -1.0670 XY= -0.8055 XZ= -5.1806 YZ= 0.7087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8631 YYY= 25.9468 ZZZ= -0.3375 XYY= -5.8709 XXY= -5.7442 XXZ= 1.8978 XZZ= 2.1088 YZZ= 5.2728 YYZ= 1.5629 XYZ= -4.2000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -990.7866 YYYY= -517.4017 ZZZZ= -387.8461 XXXY= 8.5384 XXXZ= -0.5986 YYYX= -17.9873 YYYZ= 1.9988 ZZZX= -0.1321 ZZZY= -1.0664 XXYY= -269.0544 XXZZ= -235.3790 YYZZ= -149.0359 XXYZ= 4.1711 YYXZ= -2.7074 ZZXY= 2.0955 N-N= 6.219813117753D+02 E-N=-2.502200989405D+03 KE= 5.341583152308D+02 Exact polarizability: 98.388 1.695 102.413 -2.997 0.029 88.508 Approx polarizability: 97.214 1.193 110.999 -2.214 -2.565 101.392 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02026 22.77392 8.12630 7.59656 2 H(1) 0.00048 2.15123 0.76761 0.71757 3 H(1) -0.00044 -1.98600 -0.70865 -0.66246 4 H(1) 0.00245 10.96537 3.91272 3.65765 5 C(13) -0.01668 -18.75302 -6.69154 -6.25533 6 C(13) 0.04912 55.22359 19.70515 18.42061 7 H(1) -0.00005 -0.20446 -0.07296 -0.06820 8 C(13) -0.01650 -18.54690 -6.61800 -6.18658 9 H(1) 0.02392 106.93987 38.15880 35.67130 10 H(1) 0.01035 46.24096 16.49992 15.42432 11 C(13) 0.00337 3.78393 1.35020 1.26218 12 H(1) -0.00009 -0.39266 -0.14011 -0.13098 13 H(1) -0.00047 -2.10266 -0.75028 -0.70137 14 H(1) -0.00019 -0.83147 -0.29669 -0.27735 15 C(13) 0.00044 0.49951 0.17824 0.16662 16 H(1) -0.00020 -0.89821 -0.32050 -0.29961 17 H(1) -0.00001 -0.03299 -0.01177 -0.01100 18 H(1) -0.00042 -1.88955 -0.67424 -0.63029 19 O(17) 0.01946 -11.79870 -4.21007 -3.93562 20 O(17) 0.00155 -0.93786 -0.33465 -0.31284 21 O(17) 0.27701 -167.92193 -59.91872 -56.01273 22 O(17) 0.11902 -72.15048 -25.74508 -24.06681 23 H(1) -0.00427 -19.09728 -6.81438 -6.37017 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009667 -0.016789 0.007122 2 Atom 0.000584 -0.002230 0.001645 3 Atom 0.001386 -0.003306 0.001920 4 Atom 0.005976 -0.003790 -0.002186 5 Atom 0.005423 -0.001045 -0.004378 6 Atom -0.470014 -0.122986 0.593000 7 Atom -0.004124 0.000230 0.003895 8 Atom -0.007321 -0.008928 0.016249 9 Atom -0.003177 -0.005609 0.008787 10 Atom -0.005474 0.011650 -0.006176 11 Atom 0.011662 -0.005237 -0.006424 12 Atom 0.008217 -0.003961 -0.004257 13 Atom 0.004225 -0.002016 -0.002209 14 Atom 0.007774 -0.003323 -0.004451 15 Atom 0.003176 0.000804 -0.003980 16 Atom -0.000122 -0.000558 0.000680 17 Atom -0.000341 0.004038 -0.003696 18 Atom 0.002733 -0.000795 -0.001938 19 Atom 0.090359 -0.030316 -0.060043 20 Atom 0.005173 -0.000712 -0.004461 21 Atom 0.168994 0.033846 -0.202839 22 Atom -0.579708 0.761822 -0.182115 23 Atom 0.013829 0.005823 -0.019652 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004670 -0.027186 0.003863 2 Atom 0.003597 -0.006051 -0.006764 3 Atom -0.001755 -0.007501 0.003410 4 Atom 0.001282 -0.001557 -0.000196 5 Atom 0.001212 -0.001521 0.003296 6 Atom -0.081100 0.132930 -0.640255 7 Atom -0.001896 0.008458 -0.005802 8 Atom -0.004901 -0.013270 -0.004112 9 Atom -0.004774 -0.004652 0.005445 10 Atom -0.006785 -0.002142 0.007869 11 Atom -0.001258 -0.002976 0.000769 12 Atom -0.003089 0.002318 -0.000652 13 Atom -0.002453 -0.001737 0.000488 14 Atom 0.001122 -0.002257 -0.000215 15 Atom 0.006657 0.004146 0.002760 16 Atom 0.003914 0.004459 0.004241 17 Atom 0.005953 0.001459 0.002157 18 Atom 0.002971 0.001707 0.000877 19 Atom -0.088866 0.044449 -0.031664 20 Atom -0.001461 0.007782 -0.005936 21 Atom -0.058865 -0.040117 0.359270 22 Atom 0.127977 -0.070555 -0.716920 23 Atom -0.030525 -0.031421 0.007821 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0189 -2.542 -0.907 -0.848 0.6852 0.2774 0.6735 1 C(13) Bbb -0.0174 -2.329 -0.831 -0.777 -0.1139 0.9541 -0.2771 Bcc 0.0363 4.871 1.738 1.625 0.7194 -0.1132 -0.6853 Baa -0.0075 -3.979 -1.420 -1.327 0.1647 0.7361 0.6565 2 H(1) Bbb -0.0039 -2.060 -0.735 -0.687 0.8207 -0.4715 0.3227 Bcc 0.0113 6.039 2.155 2.014 -0.5471 -0.4856 0.6818 Baa -0.0064 -3.415 -1.219 -1.139 0.5688 -0.4418 0.6938 3 H(1) Bbb -0.0038 -2.009 -0.717 -0.670 0.4955 0.8573 0.1397 Bcc 0.0102 5.424 1.935 1.809 -0.6565 0.2644 0.7065 Baa -0.0040 -2.110 -0.753 -0.704 -0.1285 0.9917 -0.0033 4 H(1) Bbb -0.0025 -1.319 -0.471 -0.440 0.1774 0.0262 0.9838 Bcc 0.0064 3.430 1.224 1.144 0.9757 0.1258 -0.1793 Baa -0.0067 -0.901 -0.321 -0.300 0.1572 -0.5214 0.8387 5 C(13) Bbb 0.0010 0.130 0.046 0.043 -0.0474 0.8443 0.5338 Bcc 0.0057 0.770 0.275 0.257 0.9864 0.1236 -0.1080 Baa -0.4991 -66.976 -23.899 -22.341 0.2096 0.8544 0.4754 6 C(13) Bbb -0.4861 -65.229 -23.275 -21.758 0.9720 -0.1292 -0.1964 Bcc 0.9852 132.205 47.174 44.099 0.1064 -0.5032 0.8576 Baa -0.0098 -5.203 -1.856 -1.735 0.7997 -0.1809 -0.5726 7 H(1) Bbb -0.0024 -1.305 -0.466 -0.435 0.3952 0.8765 0.2750 Bcc 0.0122 6.508 2.322 2.171 0.4521 -0.4461 0.7724 Baa -0.0177 -2.370 -0.846 -0.791 0.7328 0.5793 0.3570 8 C(13) Bbb -0.0047 -0.624 -0.223 -0.208 -0.5505 0.8131 -0.1895 Bcc 0.0223 2.994 1.068 0.999 -0.4001 -0.0576 0.9147 Baa -0.0095 -5.056 -1.804 -1.686 0.5490 0.8289 -0.1073 9 H(1) Bbb -0.0034 -1.811 -0.646 -0.604 0.7567 -0.4384 0.4850 Bcc 0.0129 6.866 2.450 2.290 -0.3550 0.3474 0.8679 Baa -0.0092 -4.934 -1.761 -1.646 -0.2322 -0.4079 0.8830 10 H(1) Bbb -0.0076 -4.074 -1.454 -1.359 0.9243 0.1902 0.3309 Bcc 0.0169 9.009 3.215 3.005 -0.3029 0.8930 0.3329 Baa -0.0071 -0.950 -0.339 -0.317 0.1293 -0.3053 0.9434 11 C(13) Bbb -0.0052 -0.693 -0.247 -0.231 0.1223 0.9491 0.2904 Bcc 0.0122 1.643 0.586 0.548 0.9840 -0.0778 -0.1601 Baa -0.0048 -2.553 -0.911 -0.852 0.0595 0.7472 0.6619 12 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 -0.2822 -0.6235 0.7291 Bcc 0.0094 5.005 1.786 1.670 0.9575 -0.2302 0.1738 Baa -0.0029 -1.550 -0.553 -0.517 0.3796 0.8579 0.3464 13 H(1) Bbb -0.0026 -1.382 -0.493 -0.461 0.0860 -0.4055 0.9100 Bcc 0.0055 2.932 1.046 0.978 0.9211 -0.3156 -0.2277 Baa -0.0049 -2.590 -0.924 -0.864 0.1750 0.0103 0.9845 14 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 -0.0982 0.9951 0.0071 Bcc 0.0083 4.423 1.578 1.475 0.9797 0.0979 -0.1752 Baa -0.0059 -0.794 -0.283 -0.265 -0.4886 0.1297 0.8628 15 C(13) Bbb -0.0045 -0.609 -0.217 -0.203 -0.4741 0.7907 -0.3873 Bcc 0.0105 1.403 0.501 0.468 0.7325 0.5983 0.3248 Baa -0.0043 -2.274 -0.812 -0.759 -0.5911 0.7931 -0.1473 16 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 -0.5717 -0.2831 0.7700 Bcc 0.0085 4.510 1.609 1.504 0.5690 0.5393 0.6208 Baa -0.0045 -2.401 -0.857 -0.801 0.7960 -0.5896 0.1369 17 H(1) Bbb -0.0042 -2.260 -0.807 -0.754 -0.2308 -0.0865 0.9691 Bcc 0.0087 4.661 1.663 1.555 0.5596 0.8030 0.2050 Baa -0.0026 -1.365 -0.487 -0.455 -0.5206 0.5537 0.6499 18 H(1) Bbb -0.0024 -1.280 -0.457 -0.427 0.1598 -0.6846 0.7112 Bcc 0.0050 2.645 0.944 0.882 0.8387 0.4741 0.2679 Baa -0.0828 5.993 2.138 1.999 0.2398 0.7658 0.5967 19 O(17) Bbb -0.0685 4.955 1.768 1.653 -0.4648 -0.4490 0.7631 Bcc 0.1513 -10.948 -3.906 -3.652 0.8523 -0.4603 0.2482 Baa -0.0109 0.791 0.282 0.264 -0.3611 0.4292 0.8279 20 O(17) Bbb -0.0002 0.013 0.005 0.004 0.5210 0.8292 -0.2026 Bcc 0.0111 -0.804 -0.287 -0.268 0.7734 -0.3581 0.5230 Baa -0.4628 33.485 11.948 11.169 -0.0032 -0.5864 0.8100 21 O(17) Bbb 0.1367 -9.893 -3.530 -3.300 0.9108 0.3328 0.2445 Bcc 0.3260 -23.593 -8.418 -7.870 -0.4129 0.7385 0.5330 Baa -0.5921 42.841 15.287 14.290 0.9948 -0.0456 0.0915 22 O(17) Bbb -0.5684 41.129 14.676 13.719 -0.0587 0.4780 0.8764 Bcc 1.1605 -83.970 -29.962 -28.009 0.0837 0.8772 -0.4728 Baa -0.0409 -21.810 -7.782 -7.275 0.5840 0.2525 0.7715 23 H(1) Bbb -0.0117 -6.241 -2.227 -2.082 0.3270 0.7967 -0.5083 Bcc 0.0526 28.051 10.009 9.357 0.7430 -0.5491 -0.3827 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -356.5391 -120.4606 -47.6219 -0.0005 0.0004 0.0006 Low frequencies --- 9.8523 25.5439 47.4988 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 29.4323184 60.9225724 25.4236364 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -356.5079 -111.3446 45.4076 Red. masses -- 10.0020 5.5319 3.8944 Frc consts -- 0.7490 0.0404 0.0047 IR Inten -- 116.5025 2.8060 0.8156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.08 0.10 0.00 0.09 -0.13 0.01 2 1 -0.04 0.01 -0.02 0.06 0.10 0.01 0.17 -0.14 -0.07 3 1 0.00 0.00 0.04 0.11 0.10 -0.03 0.06 -0.15 0.05 4 1 -0.02 0.07 0.00 0.07 0.13 0.02 0.09 -0.19 0.05 5 6 0.04 0.01 0.02 0.04 0.04 -0.02 0.03 0.00 -0.02 6 6 -0.06 -0.08 -0.09 0.05 0.01 -0.08 0.02 0.04 -0.05 7 1 0.11 -0.26 -0.17 -0.03 0.11 0.00 -0.13 0.05 0.01 8 6 0.02 0.05 -0.07 0.02 -0.12 0.01 0.05 0.00 0.02 9 1 0.19 0.01 -0.12 0.04 -0.23 -0.01 0.21 0.11 0.01 10 1 0.07 0.03 -0.09 -0.03 -0.10 0.12 -0.08 0.01 -0.10 11 6 0.01 0.01 0.02 0.03 -0.15 0.01 0.03 -0.18 0.24 12 1 -0.04 0.01 0.03 0.00 -0.07 0.03 -0.14 -0.28 0.25 13 1 0.02 0.00 0.05 0.01 -0.24 0.07 0.05 -0.20 0.28 14 1 0.07 0.00 0.03 0.07 -0.18 -0.08 0.16 -0.19 0.36 15 6 0.01 0.02 0.02 0.01 0.01 0.04 0.03 0.05 -0.09 16 1 0.01 0.01 0.02 -0.01 -0.03 0.03 0.04 0.10 -0.09 17 1 0.01 0.02 0.02 0.00 0.02 0.06 0.02 0.02 -0.14 18 1 0.01 0.03 0.02 0.01 0.03 0.06 0.03 0.06 -0.11 19 8 -0.01 0.04 -0.01 0.00 0.00 -0.06 -0.03 0.02 0.10 20 8 -0.08 -0.01 -0.05 0.04 0.02 -0.03 -0.17 0.08 0.06 21 8 0.04 0.47 -0.10 0.18 -0.01 -0.12 0.01 0.08 -0.10 22 8 0.02 -0.51 0.26 -0.37 0.12 0.21 -0.03 0.03 -0.16 23 1 -0.16 -0.34 -0.23 -0.48 -0.24 0.34 0.02 0.07 -0.11 4 5 6 A A A Frequencies -- 73.4036 171.3476 198.5059 Red. masses -- 1.8761 4.1806 2.6437 Frc consts -- 0.0060 0.0723 0.0614 IR Inten -- 0.5352 0.4763 12.7305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 -0.12 -0.08 0.02 0.09 -0.01 0.04 2 1 0.00 -0.07 -0.06 -0.33 -0.22 -0.07 -0.07 -0.13 -0.07 3 1 0.00 -0.08 0.02 -0.02 -0.21 0.16 0.34 -0.12 0.08 4 1 0.00 -0.05 -0.02 -0.12 0.12 -0.09 0.07 0.25 0.14 5 6 0.00 0.01 -0.02 0.01 -0.02 0.07 -0.03 -0.04 -0.02 6 6 0.00 -0.01 0.00 0.01 -0.04 0.13 -0.05 -0.02 -0.12 7 1 0.00 0.00 0.01 0.26 -0.06 0.20 0.11 0.10 0.26 8 6 0.01 -0.14 0.15 -0.03 0.03 0.01 0.01 0.00 -0.06 9 1 -0.08 -0.48 0.11 -0.11 0.15 0.05 0.09 -0.04 -0.08 10 1 0.12 -0.13 0.48 -0.04 0.02 -0.09 0.04 -0.01 -0.04 11 6 0.01 0.09 -0.04 0.00 -0.03 -0.09 -0.05 0.09 0.10 12 1 0.11 0.43 0.00 0.13 -0.26 -0.16 -0.21 0.30 0.17 13 1 0.02 -0.04 0.09 -0.07 0.10 -0.30 0.06 -0.01 0.33 14 1 -0.09 0.05 -0.38 -0.03 0.01 0.11 -0.04 0.06 -0.06 15 6 0.00 0.04 -0.07 0.01 0.05 -0.03 -0.10 -0.06 0.05 16 1 -0.01 0.09 -0.07 0.03 0.12 -0.02 -0.29 -0.01 -0.02 17 1 0.00 0.02 -0.11 -0.03 0.00 -0.09 0.06 -0.04 -0.05 18 1 0.00 0.05 -0.07 0.01 0.07 -0.06 -0.10 -0.15 0.26 19 8 0.00 0.03 0.03 0.11 0.03 0.06 -0.04 -0.05 -0.02 20 8 -0.04 0.05 0.02 0.23 0.01 0.11 0.17 0.08 0.08 21 8 0.02 0.01 -0.03 -0.01 0.10 -0.04 -0.04 0.00 -0.10 22 8 0.00 -0.03 -0.03 -0.19 -0.05 -0.19 0.01 -0.01 -0.01 23 1 0.01 -0.01 -0.04 -0.20 -0.06 -0.19 0.13 0.09 0.10 7 8 9 A A A Frequencies -- 207.3077 221.3527 237.8643 Red. masses -- 2.6099 1.2204 2.1039 Frc consts -- 0.0661 0.0352 0.0701 IR Inten -- 16.7592 0.2028 10.4001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.02 -0.04 0.02 -0.02 -0.03 0.09 -0.03 2 1 -0.13 -0.07 -0.06 -0.49 -0.25 -0.18 0.04 0.20 0.11 3 1 0.30 -0.06 0.07 0.33 -0.23 0.16 -0.14 0.21 -0.14 4 1 0.05 0.32 0.06 -0.06 0.53 -0.09 -0.03 -0.02 -0.06 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 6 6 0.03 -0.08 0.00 0.01 0.02 0.02 0.01 -0.05 0.00 7 1 0.00 -0.12 -0.21 -0.07 0.03 -0.03 -0.02 0.12 0.14 8 6 0.08 0.00 -0.02 0.00 0.00 0.02 0.04 -0.05 0.03 9 1 0.10 0.07 -0.01 -0.01 -0.01 0.02 0.03 -0.07 0.03 10 1 0.14 -0.02 -0.10 -0.01 0.01 0.03 0.10 -0.06 0.05 11 6 0.04 0.13 0.08 0.02 -0.03 -0.02 0.02 0.04 0.02 12 1 0.02 -0.04 0.05 0.04 -0.06 -0.03 0.16 -0.35 -0.08 13 1 0.15 0.33 -0.01 -0.01 -0.04 -0.05 0.07 0.39 -0.29 14 1 -0.11 0.20 0.29 0.04 -0.03 -0.01 -0.16 0.16 0.42 15 6 -0.14 0.08 -0.03 0.06 -0.02 0.01 0.05 -0.07 0.05 16 1 -0.16 0.08 -0.04 -0.09 0.08 -0.04 0.01 -0.08 0.03 17 1 -0.20 0.02 -0.08 0.25 0.01 -0.09 0.15 -0.01 0.07 18 1 -0.14 0.18 0.00 0.06 -0.17 0.16 0.05 -0.16 0.09 19 8 0.10 0.07 0.04 -0.03 -0.02 -0.01 -0.06 -0.03 -0.02 20 8 -0.08 -0.07 -0.06 -0.06 0.01 -0.02 -0.03 0.17 0.03 21 8 0.00 -0.13 0.02 0.02 0.01 0.01 0.04 -0.05 -0.02 22 8 -0.06 -0.06 -0.03 0.03 0.02 0.01 -0.03 -0.08 -0.05 23 1 -0.22 -0.23 -0.15 0.05 0.04 0.04 0.11 0.02 0.10 10 11 12 A A A Frequencies -- 255.2199 278.0751 298.0865 Red. masses -- 1.6862 1.2433 2.7934 Frc consts -- 0.0647 0.0566 0.1462 IR Inten -- 1.9832 3.2106 7.2763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.02 0.04 0.03 0.01 0.16 0.04 0.01 2 1 -0.15 0.08 0.06 0.20 0.12 0.06 0.08 -0.03 -0.06 3 1 -0.13 0.09 -0.05 -0.06 0.11 -0.07 0.39 -0.03 -0.02 4 1 -0.08 0.07 -0.12 0.05 -0.14 0.06 0.15 0.23 0.15 5 6 0.01 -0.01 0.02 0.00 0.01 0.00 0.02 -0.02 -0.05 6 6 0.03 -0.04 0.03 0.00 0.00 0.04 0.00 0.01 0.02 7 1 -0.01 0.02 0.03 0.04 -0.04 -0.02 0.06 0.02 0.04 8 6 0.03 0.05 -0.07 0.00 0.02 0.01 0.03 0.02 0.05 9 1 0.05 0.20 -0.05 -0.03 0.05 0.02 0.00 -0.02 0.05 10 1 0.02 0.03 -0.22 -0.01 0.02 -0.03 -0.01 0.03 0.08 11 6 0.02 0.02 0.01 0.01 -0.03 -0.01 0.09 -0.09 -0.07 12 1 -0.17 0.45 0.13 -0.01 0.06 0.01 0.16 -0.04 -0.07 13 1 0.03 -0.32 0.38 -0.03 -0.13 0.05 -0.04 -0.20 -0.09 14 1 0.17 -0.09 -0.39 0.08 -0.06 -0.11 0.18 -0.12 -0.17 15 6 0.05 -0.02 0.03 0.01 0.02 -0.02 -0.03 -0.05 0.02 16 1 0.18 -0.10 0.07 -0.39 0.31 -0.15 0.21 -0.29 0.09 17 1 -0.04 -0.01 0.13 0.44 0.05 -0.33 -0.31 -0.06 0.24 18 1 0.05 0.02 -0.11 0.02 -0.28 0.39 -0.03 0.17 -0.22 19 8 0.02 0.00 0.03 0.01 0.01 -0.02 0.00 -0.02 -0.04 20 8 -0.04 0.07 0.02 0.00 0.01 -0.02 -0.01 0.12 -0.03 21 8 0.05 -0.07 0.02 -0.04 -0.02 0.06 -0.20 0.02 0.12 22 8 -0.04 -0.06 -0.06 -0.04 -0.04 -0.02 -0.05 -0.04 -0.02 23 1 -0.02 -0.08 0.00 -0.09 -0.06 -0.10 -0.14 -0.02 -0.20 13 14 15 A A A Frequencies -- 327.1439 349.3109 374.8830 Red. masses -- 3.1090 2.3598 2.9302 Frc consts -- 0.1960 0.1696 0.2426 IR Inten -- 6.8317 62.0332 4.0394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 -0.07 0.01 -0.05 -0.02 -0.01 0.20 0.03 2 1 -0.15 0.05 0.06 0.01 -0.08 -0.07 -0.12 0.31 0.29 3 1 -0.35 0.06 -0.09 -0.01 -0.09 0.04 0.08 0.33 -0.22 4 1 -0.14 -0.14 -0.25 0.01 -0.06 -0.04 -0.01 0.32 0.02 5 6 0.00 -0.06 -0.01 0.03 0.00 -0.01 0.00 -0.08 0.03 6 6 0.03 -0.02 -0.06 -0.02 -0.01 -0.04 -0.03 -0.03 -0.08 7 1 0.01 0.00 -0.04 0.15 -0.11 -0.15 0.01 -0.07 0.07 8 6 0.14 0.00 0.00 -0.08 -0.05 -0.03 0.01 -0.05 -0.03 9 1 0.17 -0.04 -0.01 -0.07 -0.10 -0.04 0.05 -0.12 -0.05 10 1 0.14 0.00 0.02 -0.07 -0.04 0.03 0.02 -0.04 0.03 11 6 0.19 -0.04 -0.03 -0.13 0.01 0.02 0.00 -0.02 -0.01 12 1 0.23 -0.05 -0.04 -0.18 -0.01 0.03 -0.02 -0.03 -0.01 13 1 0.12 -0.09 -0.06 -0.05 0.08 0.04 0.02 0.01 -0.01 14 1 0.24 -0.06 -0.06 -0.19 0.04 0.08 -0.03 -0.01 0.01 15 6 -0.18 -0.07 0.08 0.11 -0.09 0.09 0.10 0.01 -0.16 16 1 -0.41 -0.10 -0.01 0.09 -0.19 0.08 0.23 0.22 -0.10 17 1 -0.07 -0.06 0.02 0.23 0.03 0.21 0.11 -0.05 -0.28 18 1 -0.18 -0.07 0.34 0.12 -0.24 0.12 0.11 -0.06 -0.32 19 8 0.08 0.01 0.06 0.14 0.10 0.04 0.03 -0.04 0.11 20 8 -0.03 0.03 0.03 -0.02 0.08 -0.03 0.00 -0.07 0.12 21 8 -0.08 0.05 -0.06 -0.06 -0.02 -0.03 -0.13 0.01 -0.06 22 8 0.04 0.10 0.05 0.03 0.05 0.03 0.02 0.04 0.04 23 1 -0.12 -0.01 -0.12 -0.42 -0.30 -0.45 -0.11 -0.03 -0.13 16 17 18 A A A Frequencies -- 424.7665 449.2012 525.1606 Red. masses -- 1.6020 4.1214 3.7776 Frc consts -- 0.1703 0.4900 0.6138 IR Inten -- 79.8179 3.9028 1.5334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.05 -0.04 0.04 -0.06 -0.04 0.25 2 1 -0.01 -0.01 0.01 0.00 -0.13 -0.15 0.06 -0.05 0.16 3 1 -0.01 -0.01 0.04 -0.09 -0.15 0.22 0.02 -0.07 0.25 4 1 -0.02 -0.01 0.05 -0.05 -0.10 0.06 -0.07 -0.08 0.43 5 6 -0.04 0.01 0.02 -0.11 0.17 0.01 -0.10 -0.05 0.13 6 6 0.01 0.03 0.00 -0.06 0.04 -0.19 -0.06 -0.16 0.10 7 1 0.20 -0.24 0.13 0.04 -0.07 0.03 -0.10 0.23 -0.15 8 6 0.02 0.02 0.01 0.10 -0.02 -0.05 0.04 -0.04 0.01 9 1 0.03 0.01 0.00 0.21 -0.19 -0.09 0.06 0.23 0.05 10 1 0.02 0.02 0.01 0.15 -0.02 0.08 0.12 -0.08 -0.26 11 6 0.03 0.00 0.00 0.14 -0.03 -0.01 0.07 0.00 -0.01 12 1 0.05 -0.01 0.00 0.15 -0.07 -0.02 0.13 0.06 -0.01 13 1 0.01 0.00 -0.01 0.10 -0.04 -0.04 0.04 -0.02 -0.02 14 1 0.05 0.00 0.01 0.18 -0.03 0.01 0.05 -0.01 -0.08 15 6 -0.02 0.03 -0.02 0.12 0.09 0.10 0.04 0.02 -0.02 16 1 0.02 0.07 0.00 0.27 0.00 0.15 0.22 0.26 0.06 17 1 -0.05 0.00 -0.04 0.29 0.27 0.30 0.08 -0.03 -0.14 18 1 -0.02 0.06 -0.06 0.15 -0.20 -0.03 0.05 -0.09 -0.23 19 8 -0.13 -0.05 -0.04 -0.11 0.18 0.02 0.03 0.02 -0.10 20 8 0.02 0.02 0.03 0.06 -0.10 0.04 -0.01 0.10 -0.16 21 8 0.07 -0.03 0.01 -0.12 -0.11 0.00 -0.05 0.00 -0.14 22 8 0.06 0.03 0.00 -0.04 -0.08 -0.02 0.03 0.06 0.04 23 1 -0.52 -0.44 -0.59 0.08 0.04 0.09 0.03 0.03 0.06 19 20 21 A A A Frequencies -- 556.2681 619.1804 635.8778 Red. masses -- 2.8741 1.3370 2.2140 Frc consts -- 0.5240 0.3020 0.5274 IR Inten -- 3.5566 84.5635 24.9529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.06 0.03 0.01 -0.07 -0.04 0.00 0.10 2 1 -0.17 -0.05 0.09 0.05 0.00 -0.10 -0.05 0.02 0.15 3 1 -0.24 -0.04 0.18 0.03 0.00 -0.05 -0.01 0.02 0.04 4 1 -0.03 -0.07 -0.24 0.03 -0.01 -0.06 -0.05 0.02 0.13 5 6 0.16 0.00 0.11 0.01 0.03 -0.03 -0.03 -0.06 0.03 6 6 0.09 0.04 -0.09 0.00 -0.07 0.06 -0.04 0.14 -0.12 7 1 -0.20 0.29 0.00 -0.51 0.71 -0.03 -0.37 0.57 -0.12 8 6 0.02 -0.08 -0.11 0.00 -0.03 0.02 -0.03 0.12 0.04 9 1 0.02 -0.29 -0.14 -0.01 0.16 0.05 0.00 -0.22 -0.02 10 1 -0.02 -0.05 0.13 0.01 -0.05 -0.15 -0.04 0.16 0.34 11 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 1 -0.20 -0.01 0.03 0.05 0.04 0.00 0.03 -0.11 -0.02 13 1 0.12 0.08 0.10 0.00 0.01 -0.01 -0.14 -0.08 -0.06 14 1 -0.13 0.02 0.09 -0.05 0.00 -0.05 0.18 -0.03 0.05 15 6 0.03 0.16 0.09 0.01 0.03 0.02 -0.03 -0.09 -0.06 16 1 -0.03 0.29 0.07 -0.01 -0.04 0.01 0.01 -0.02 -0.04 17 1 -0.13 0.00 -0.10 0.04 0.07 0.08 -0.03 -0.13 -0.11 18 1 0.02 0.41 0.12 0.01 0.00 0.05 -0.03 -0.11 -0.10 19 8 0.01 -0.13 -0.05 -0.04 0.01 0.01 0.07 0.02 0.01 20 8 0.00 0.04 -0.04 0.03 -0.04 0.04 0.03 0.01 -0.03 21 8 -0.09 0.00 0.07 -0.02 0.01 -0.03 0.07 -0.04 0.04 22 8 -0.01 -0.01 -0.02 0.03 0.00 0.01 -0.01 -0.06 -0.03 23 1 -0.04 0.00 -0.08 -0.18 -0.17 -0.21 -0.10 -0.16 -0.09 22 23 24 A A A Frequencies -- 707.2218 796.7983 867.5811 Red. masses -- 3.3783 1.3984 3.1175 Frc consts -- 0.9955 0.5231 1.3825 IR Inten -- 1.1042 0.8842 17.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.07 0.01 0.00 -0.04 0.08 -0.05 0.02 2 1 -0.04 -0.02 -0.04 0.06 0.00 -0.08 -0.30 0.03 0.40 3 1 -0.06 0.00 -0.03 0.06 -0.01 -0.05 -0.16 0.10 -0.07 4 1 0.05 -0.01 -0.24 0.01 -0.01 0.04 0.10 0.09 -0.48 5 6 0.08 -0.01 0.02 -0.03 0.00 0.00 0.17 -0.09 0.09 6 6 -0.12 0.00 -0.08 -0.01 -0.08 0.09 0.05 -0.05 0.03 7 1 0.12 -0.17 0.02 -0.01 0.00 0.01 0.04 -0.03 -0.02 8 6 -0.07 0.16 0.20 0.00 0.09 -0.06 0.00 0.04 0.03 9 1 0.05 0.29 0.19 -0.29 -0.40 -0.09 -0.13 0.00 0.04 10 1 -0.08 0.13 -0.04 0.28 0.08 0.42 0.07 0.03 0.08 11 6 -0.01 0.02 0.02 0.01 0.03 -0.02 -0.03 0.01 -0.01 12 1 0.33 -0.03 -0.06 -0.34 -0.23 0.00 -0.08 -0.07 -0.01 13 1 -0.40 -0.15 -0.22 -0.03 -0.15 0.12 -0.11 -0.07 0.00 14 1 0.18 -0.05 -0.13 0.40 -0.02 0.23 0.11 -0.01 0.04 15 6 0.05 0.13 0.09 0.00 0.04 0.02 0.03 -0.10 -0.02 16 1 0.00 0.19 0.08 0.04 0.03 0.03 -0.13 -0.05 -0.08 17 1 -0.03 0.06 0.01 0.03 0.07 0.05 -0.18 -0.28 -0.19 18 1 0.05 0.28 0.13 0.01 0.00 -0.01 0.01 0.20 0.09 19 8 0.06 -0.10 0.00 0.01 -0.02 0.00 -0.18 0.22 0.00 20 8 -0.02 0.02 0.01 -0.01 0.00 0.01 0.04 -0.02 -0.05 21 8 -0.04 -0.12 -0.16 -0.01 -0.01 -0.04 -0.04 -0.03 -0.05 22 8 0.01 -0.05 0.04 0.01 0.01 0.01 0.00 0.00 0.01 23 1 0.01 -0.08 0.05 -0.01 -0.02 0.01 0.03 0.01 0.05 25 26 27 A A A Frequencies -- 933.9879 951.3726 990.0064 Red. masses -- 2.3538 1.4560 1.9437 Frc consts -- 1.2098 0.7764 1.1224 IR Inten -- 2.6837 1.2259 6.9970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.17 0.04 0.11 -0.02 0.00 -0.01 -0.01 2 1 -0.06 -0.05 0.03 0.10 -0.13 -0.46 -0.02 0.00 0.02 3 1 -0.22 -0.06 0.42 -0.22 -0.13 0.47 -0.01 0.01 -0.02 4 1 -0.04 -0.07 0.05 0.06 -0.21 -0.22 0.00 0.00 -0.03 5 6 0.10 0.14 -0.13 0.01 0.07 0.05 -0.02 -0.02 0.00 6 6 0.07 -0.03 0.01 0.00 -0.01 0.01 0.10 -0.06 -0.03 7 1 0.01 -0.04 0.04 0.00 -0.01 0.00 0.00 0.00 0.02 8 6 0.02 0.03 0.03 0.00 0.00 0.00 0.14 0.03 0.02 9 1 -0.10 0.05 0.06 -0.01 0.00 0.00 0.41 -0.05 -0.03 10 1 0.09 0.01 0.02 0.01 0.00 0.00 0.32 -0.01 0.01 11 6 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.19 0.01 0.01 12 1 -0.08 -0.06 -0.02 -0.01 -0.01 0.00 0.07 -0.12 -0.07 13 1 -0.13 -0.07 -0.01 -0.02 -0.01 0.00 -0.57 -0.17 -0.22 14 1 0.07 -0.01 0.02 0.02 0.00 0.01 0.01 -0.07 -0.15 15 6 0.02 -0.02 -0.13 -0.03 -0.11 0.02 -0.07 0.03 0.02 16 1 -0.24 -0.57 -0.26 0.09 0.26 0.07 0.17 0.11 0.10 17 1 -0.03 0.14 0.21 -0.05 -0.29 -0.31 0.15 0.13 0.06 18 1 0.00 0.04 0.23 -0.03 -0.08 -0.26 -0.04 -0.26 -0.18 19 8 0.01 -0.04 -0.02 0.02 0.00 -0.03 -0.01 0.00 0.01 20 8 -0.01 -0.01 0.04 -0.02 -0.01 0.04 0.01 0.00 -0.02 21 8 -0.04 -0.02 -0.04 -0.01 -0.01 -0.01 0.01 0.02 0.03 22 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 23 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 28 29 30 A A A Frequencies -- 1014.8748 1030.3440 1060.8546 Red. masses -- 4.4854 1.5657 2.0887 Frc consts -- 2.7219 0.9793 1.3849 IR Inten -- 2.2366 0.7395 7.6224 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.01 -0.09 0.04 -0.04 -0.06 0.00 -0.02 2 1 -0.13 -0.06 -0.05 0.27 0.02 -0.30 0.14 0.03 -0.10 3 1 -0.24 0.01 0.21 0.20 -0.07 -0.02 0.14 -0.04 -0.06 4 1 0.10 -0.04 -0.42 -0.11 -0.06 0.44 -0.08 -0.02 0.29 5 6 -0.01 0.06 -0.02 0.01 0.01 0.00 0.00 -0.02 0.01 6 6 0.01 0.02 0.01 0.00 0.00 0.00 0.17 0.03 0.01 7 1 0.05 -0.01 0.11 0.01 0.00 0.02 0.01 -0.02 0.01 8 6 -0.04 0.00 0.02 0.03 -0.01 -0.02 0.08 0.12 0.08 9 1 -0.20 0.07 0.05 0.14 -0.04 -0.04 -0.15 0.08 0.11 10 1 -0.09 0.01 -0.01 0.10 -0.02 -0.01 -0.33 0.22 0.22 11 6 0.05 0.00 -0.02 -0.03 0.01 0.01 -0.04 -0.09 -0.07 12 1 -0.09 0.02 0.02 0.07 -0.04 -0.02 -0.29 0.15 0.03 13 1 0.18 0.04 0.09 -0.16 -0.05 -0.07 0.34 0.17 0.11 14 1 0.00 0.02 0.07 0.04 -0.02 -0.05 -0.44 0.03 0.05 15 6 -0.08 0.02 -0.04 0.10 -0.05 0.01 -0.03 0.01 0.02 16 1 0.14 -0.06 0.04 -0.22 -0.01 -0.10 0.08 0.10 0.07 17 1 0.19 0.22 0.14 -0.24 -0.28 -0.16 0.05 0.01 -0.03 18 1 -0.05 -0.37 -0.20 0.06 0.43 0.23 -0.01 -0.10 -0.10 19 8 -0.09 -0.12 0.32 -0.04 0.00 0.10 -0.02 0.02 0.00 20 8 0.10 0.04 -0.28 0.03 0.00 -0.07 0.00 0.00 0.00 21 8 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.05 -0.04 -0.08 22 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.04 0.02 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.07 0.06 31 32 33 A A A Frequencies -- 1072.4220 1138.7462 1186.0650 Red. masses -- 1.4822 2.2517 2.2825 Frc consts -- 1.0044 1.7203 1.8919 IR Inten -- 0.6382 29.8312 24.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.07 0.00 -0.03 0.00 0.10 -0.06 2 1 0.00 -0.01 -0.02 0.15 0.05 -0.09 0.18 -0.05 -0.42 3 1 -0.03 -0.01 0.05 0.17 -0.05 -0.06 0.04 -0.11 0.23 4 1 0.02 -0.02 -0.05 -0.09 -0.02 0.31 0.01 -0.22 -0.02 5 6 0.01 0.01 0.01 0.08 -0.02 0.04 0.04 -0.18 0.20 6 6 0.01 -0.06 0.07 0.19 0.00 -0.05 -0.06 0.01 -0.02 7 1 0.00 0.00 0.01 0.01 -0.03 0.01 0.01 0.00 -0.04 8 6 -0.05 0.08 -0.11 -0.15 -0.08 -0.02 0.02 0.00 0.02 9 1 0.29 -0.35 -0.23 -0.36 0.10 0.04 0.09 0.02 0.01 10 1 -0.35 0.19 0.31 -0.26 -0.06 -0.10 0.08 -0.02 -0.03 11 6 0.03 -0.04 0.09 0.06 0.11 0.08 0.00 -0.01 -0.03 12 1 0.48 0.17 0.04 0.24 -0.13 -0.01 -0.10 0.00 -0.01 13 1 -0.06 0.13 -0.19 -0.27 -0.13 -0.05 0.07 0.00 0.04 14 1 -0.23 -0.02 -0.21 0.43 0.01 -0.01 -0.03 0.01 0.04 15 6 0.00 0.01 -0.02 -0.06 0.01 0.00 -0.01 0.07 -0.12 16 1 -0.02 -0.10 -0.03 0.12 0.01 0.06 -0.01 -0.43 -0.13 17 1 0.02 0.05 0.06 0.12 0.09 0.03 0.06 0.33 0.35 18 1 0.00 -0.05 0.03 -0.03 -0.26 -0.16 0.00 -0.15 0.25 19 8 -0.01 0.00 0.00 -0.03 0.02 -0.01 -0.02 0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 -0.01 -0.02 -0.03 0.00 -0.01 0.02 0.00 0.02 22 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 23 1 0.00 -0.03 0.03 0.01 -0.01 0.03 0.02 0.01 0.02 34 35 36 A A A Frequencies -- 1230.0699 1279.3203 1285.5815 Red. masses -- 4.2534 1.2094 1.2338 Frc consts -- 3.7918 1.1662 1.2015 IR Inten -- 20.4688 32.6050 16.2066 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.09 -0.02 -0.01 0.00 -0.01 0.01 0.00 2 1 0.08 0.10 0.18 0.06 0.02 0.00 0.02 0.01 0.00 3 1 0.16 0.10 -0.46 0.08 0.00 -0.07 0.01 -0.02 0.03 4 1 0.02 0.27 -0.07 -0.02 0.02 0.04 -0.01 -0.01 0.05 5 6 -0.02 0.26 0.29 0.05 0.04 0.03 0.04 -0.02 -0.02 6 6 0.01 0.20 0.13 -0.03 -0.03 -0.04 -0.03 0.07 0.01 7 1 0.02 -0.01 -0.03 -0.01 0.02 -0.01 0.02 -0.02 -0.01 8 6 0.06 -0.06 -0.05 0.01 0.04 -0.01 0.02 0.02 -0.05 9 1 0.23 0.01 -0.05 -0.31 0.01 0.03 -0.50 0.05 0.04 10 1 0.14 -0.07 -0.03 0.26 -0.01 0.01 0.54 -0.09 -0.02 11 6 -0.03 0.02 0.00 0.00 -0.04 0.03 -0.01 -0.06 0.07 12 1 0.01 -0.07 -0.03 0.10 0.09 0.04 0.23 0.12 0.05 13 1 -0.07 -0.03 0.00 0.02 0.07 -0.06 0.00 0.12 -0.11 14 1 0.08 -0.02 -0.03 -0.15 -0.02 -0.07 -0.17 -0.06 -0.15 15 6 -0.03 -0.06 -0.10 -0.02 -0.01 0.00 -0.02 0.00 0.01 16 1 -0.11 -0.34 -0.14 0.02 -0.04 0.01 0.04 0.01 0.03 17 1 -0.10 -0.07 -0.03 0.03 0.00 -0.04 0.06 0.03 -0.01 18 1 -0.03 -0.25 -0.03 -0.01 -0.06 -0.06 -0.01 0.00 -0.05 19 8 0.04 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.07 -0.05 -0.10 0.03 -0.02 0.01 -0.02 0.01 -0.01 22 8 0.01 -0.05 0.03 -0.03 -0.01 0.03 0.02 0.00 -0.02 23 1 0.00 -0.11 0.06 0.01 0.68 -0.52 0.00 -0.40 0.31 37 38 39 A A A Frequencies -- 1294.4312 1309.8175 1392.6882 Red. masses -- 2.4575 3.7153 1.8164 Frc consts -- 2.4261 3.7555 2.0757 IR Inten -- 5.6687 10.5896 3.8596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.00 0.05 0.02 -0.03 0.00 0.03 2 1 0.18 0.12 0.07 -0.10 -0.02 -0.01 0.13 -0.01 -0.08 3 1 0.20 -0.08 -0.06 -0.08 -0.07 0.24 0.13 0.01 -0.07 4 1 -0.09 0.06 0.25 -0.01 -0.14 0.12 -0.01 0.00 -0.13 5 6 0.27 0.07 -0.03 0.06 -0.16 -0.16 0.07 0.00 -0.02 6 6 -0.15 -0.05 0.01 -0.01 0.28 0.22 -0.14 0.01 0.02 7 1 0.02 -0.03 -0.02 0.01 0.02 -0.10 0.01 0.00 -0.01 8 6 -0.06 0.03 0.04 0.01 -0.09 -0.08 0.19 -0.06 -0.05 9 1 0.54 -0.13 -0.08 0.39 0.01 -0.11 -0.41 0.11 0.08 10 1 0.13 -0.02 -0.06 0.11 -0.09 0.02 -0.65 0.14 0.15 11 6 0.02 -0.02 -0.06 -0.03 0.03 0.00 0.00 0.05 0.03 12 1 -0.15 0.04 -0.01 0.08 -0.10 -0.04 -0.09 -0.21 -0.01 13 1 0.17 0.01 0.09 -0.02 -0.01 0.04 -0.23 -0.10 -0.07 14 1 -0.02 0.03 0.12 0.17 -0.02 -0.04 -0.05 0.01 -0.18 15 6 -0.10 -0.02 0.02 -0.04 0.01 0.03 -0.01 0.03 0.02 16 1 0.21 0.02 0.12 0.16 0.19 0.12 0.01 -0.10 0.02 17 1 0.21 0.03 -0.13 0.16 0.11 0.04 0.00 -0.05 -0.12 18 1 -0.07 -0.21 -0.21 -0.03 0.07 -0.01 0.00 -0.14 -0.09 19 8 -0.03 0.00 0.01 -0.02 0.03 0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.01 0.00 0.03 -0.02 -0.07 -0.11 0.02 0.00 0.00 22 8 0.01 0.03 -0.03 -0.01 -0.07 0.06 0.00 0.00 0.00 23 1 -0.01 -0.18 0.15 0.02 0.42 -0.33 0.00 -0.05 0.03 40 41 42 A A A Frequencies -- 1406.0016 1423.0515 1429.3921 Red. masses -- 1.3137 1.2434 1.2708 Frc consts -- 1.5301 1.4835 1.5298 IR Inten -- 14.2651 12.7349 3.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.11 -0.03 -0.01 0.07 0.00 0.00 -0.01 2 1 -0.25 0.17 0.38 0.25 -0.07 -0.23 0.01 0.03 0.03 3 1 -0.22 -0.19 0.33 0.15 0.11 -0.22 0.00 -0.02 0.03 4 1 0.00 0.00 0.47 -0.01 0.09 -0.33 0.00 0.01 0.01 5 6 0.01 0.03 0.03 0.01 0.02 0.01 0.01 0.01 0.01 6 6 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.01 7 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.04 8 6 0.04 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.01 0.00 9 1 -0.12 0.01 0.02 -0.02 -0.02 0.00 -0.09 0.05 0.03 10 1 -0.15 0.03 0.02 -0.03 0.00 -0.01 -0.14 0.04 0.06 11 6 0.02 0.01 0.01 0.01 0.00 0.00 -0.14 -0.01 -0.03 12 1 -0.08 -0.05 0.01 -0.04 -0.02 0.01 0.53 0.09 -0.12 13 1 -0.10 -0.05 -0.05 -0.04 -0.02 -0.02 0.41 0.25 0.28 14 1 -0.08 0.02 -0.05 -0.04 0.01 -0.02 0.53 -0.13 0.13 15 6 -0.02 -0.07 -0.05 -0.03 -0.10 -0.06 0.00 -0.01 -0.01 16 1 0.12 0.27 0.03 0.15 0.42 0.04 0.02 0.07 0.00 17 1 0.13 0.16 0.25 0.24 0.25 0.37 0.02 0.03 0.06 18 1 -0.04 0.22 0.14 -0.06 0.40 0.17 -0.01 0.04 0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1463.2963 1470.1974 1483.9523 Red. masses -- 1.0987 1.0871 1.0513 Frc consts -- 1.3861 1.3845 1.3640 IR Inten -- 49.0609 11.7014 2.3420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.01 2 1 0.06 0.03 0.01 -0.08 -0.07 -0.06 0.42 0.26 0.17 3 1 0.00 -0.02 0.03 -0.05 0.07 -0.07 0.02 -0.21 0.28 4 1 0.00 0.05 -0.03 0.00 -0.02 0.06 -0.02 0.31 -0.21 5 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 6 6 0.00 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 7 1 -0.20 -0.07 0.81 0.12 0.03 -0.47 0.03 0.01 -0.12 8 6 -0.02 -0.02 -0.02 -0.03 -0.04 -0.04 -0.01 -0.01 -0.01 9 1 0.10 0.33 0.03 0.13 0.56 0.06 0.03 0.12 0.01 10 1 0.09 0.01 0.34 0.10 0.04 0.58 0.06 0.00 0.12 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.03 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.01 13 1 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.02 14 1 -0.02 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.02 16 1 0.09 -0.05 0.03 0.10 -0.07 0.03 -0.04 0.27 -0.02 17 1 0.03 -0.01 -0.06 0.09 0.00 -0.08 -0.41 -0.06 0.21 18 1 -0.01 0.03 0.07 -0.01 0.08 0.07 0.04 -0.33 0.12 19 8 0.04 0.03 -0.02 -0.02 -0.02 0.01 -0.01 0.00 0.00 20 8 -0.03 -0.02 -0.04 0.01 0.01 0.02 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 -0.02 -0.01 -0.03 0.01 0.00 0.03 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1492.7103 1501.4865 1504.3563 Red. masses -- 1.0463 1.0590 1.0384 Frc consts -- 1.3735 1.4066 1.3846 IR Inten -- 0.8332 2.9867 13.4539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 2 1 -0.19 0.10 0.24 0.31 0.21 0.15 -0.12 -0.08 -0.06 3 1 0.53 -0.18 0.03 0.01 -0.18 0.25 -0.01 0.07 -0.10 4 1 0.01 -0.54 -0.19 0.00 0.23 -0.18 0.00 -0.08 0.07 5 6 0.00 0.02 0.01 -0.04 -0.02 0.01 0.02 0.01 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.02 0.01 -0.07 -0.01 -0.01 0.03 8 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 9 1 0.04 0.10 0.01 0.00 -0.01 0.00 -0.04 -0.01 -0.01 10 1 0.03 0.00 0.10 0.01 0.00 -0.01 0.07 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 12 1 -0.01 0.00 0.00 0.16 -0.11 -0.06 0.37 -0.30 -0.15 13 1 0.00 0.00 0.00 0.00 -0.19 0.20 0.03 -0.43 0.48 14 1 -0.01 0.00 0.00 -0.16 0.06 0.07 -0.40 0.13 0.09 15 6 0.02 -0.02 0.01 -0.01 0.00 0.03 0.01 0.00 -0.01 16 1 -0.30 0.13 -0.10 -0.14 -0.29 -0.04 0.04 0.13 0.01 17 1 -0.02 0.06 0.18 0.41 0.07 -0.18 -0.18 -0.03 0.08 18 1 0.02 0.00 -0.26 -0.02 0.35 -0.27 0.01 -0.15 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1509.6488 1521.0988 2993.7096 Red. masses -- 1.0532 1.0569 1.0715 Frc consts -- 1.4143 1.4408 5.6579 IR Inten -- 8.8525 11.3923 11.2505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 -0.01 0.12 0.19 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.31 -0.16 0.08 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.01 -0.22 -0.20 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.03 0.01 0.01 -0.06 0.00 0.00 0.00 8 6 0.02 -0.02 -0.02 0.00 0.01 0.01 -0.02 0.00 -0.07 9 1 -0.06 0.04 0.00 -0.04 -0.09 -0.01 0.15 -0.17 0.95 10 1 -0.06 0.00 0.04 -0.01 -0.01 -0.09 0.03 0.17 -0.05 11 6 0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 0.58 0.07 0.01 -0.01 0.00 -0.01 0.01 -0.04 13 1 -0.30 -0.25 -0.11 0.00 0.00 0.01 0.02 -0.02 -0.02 14 1 -0.01 0.11 0.66 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 0.00 0.00 16 1 0.02 0.00 0.01 0.54 -0.16 0.18 0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 -0.12 -0.29 0.00 -0.01 0.00 18 1 0.00 -0.01 0.01 -0.03 0.03 0.50 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3061.7334 3062.5315 3065.0721 Red. masses -- 1.0390 1.0353 1.0476 Frc consts -- 5.7388 5.7211 5.7988 IR Inten -- 23.4744 11.9738 5.9069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 0.00 -0.03 0.01 0.00 -0.02 2 1 -0.11 0.27 -0.15 0.13 -0.32 0.18 0.09 -0.24 0.14 3 1 -0.08 -0.23 -0.14 0.09 0.27 0.17 0.07 0.21 0.14 4 1 0.34 0.01 0.03 -0.41 -0.01 -0.03 -0.32 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.04 0.01 9 1 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.08 10 1 0.05 0.25 -0.03 0.00 0.03 0.00 0.09 0.45 -0.06 11 6 -0.03 0.00 -0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 12 1 0.07 -0.08 0.42 0.07 -0.08 0.42 -0.02 0.02 -0.10 13 1 0.24 -0.23 -0.23 0.25 -0.24 -0.23 -0.07 0.06 0.06 14 1 0.07 0.31 -0.06 0.07 0.34 -0.07 -0.03 -0.15 0.03 15 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.03 0.01 16 1 0.07 0.01 -0.18 -0.05 -0.01 0.12 0.11 0.02 -0.31 17 1 0.10 -0.23 0.12 -0.07 0.16 -0.08 0.17 -0.38 0.20 18 1 -0.23 -0.01 0.00 0.17 0.01 0.00 -0.39 -0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3070.1696 3134.6587 3138.5580 Red. masses -- 1.0700 1.1028 1.1027 Frc consts -- 5.9424 6.3846 6.3996 IR Inten -- 21.4830 21.5896 1.4841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.02 0.02 2 1 -0.02 0.06 -0.04 0.00 0.00 0.00 -0.13 0.34 -0.19 3 1 -0.02 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 4 1 0.08 0.00 0.01 -0.01 0.00 0.00 -0.40 -0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.07 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.02 0.00 -0.12 0.01 -0.01 0.06 0.00 0.00 0.00 10 1 0.16 0.78 -0.10 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.01 0.01 0.00 0.02 -0.01 -0.09 0.00 -0.01 0.00 12 1 -0.01 0.01 -0.03 0.14 -0.14 0.70 0.00 0.00 -0.02 13 1 -0.03 0.03 0.02 -0.41 0.39 0.36 -0.02 0.02 0.02 14 1 -0.03 -0.15 0.03 -0.02 -0.10 0.00 0.01 0.05 -0.01 15 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.06 0.04 -0.03 16 1 -0.09 -0.02 0.24 0.00 0.00 -0.01 -0.05 0.00 0.09 17 1 -0.12 0.27 -0.14 0.00 0.01 0.00 0.20 -0.47 0.25 18 1 0.33 0.02 0.01 0.00 0.00 0.00 0.57 0.04 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3143.8992 3144.5689 3153.4356 Red. masses -- 1.1024 1.1023 1.1029 Frc consts -- 6.4198 6.4220 6.4617 IR Inten -- 15.3493 28.3417 12.6960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.02 0.03 -0.01 0.01 -0.04 -0.08 -0.02 2 1 0.16 -0.44 0.25 -0.07 0.19 -0.11 -0.13 0.31 -0.19 3 1 0.00 0.03 0.01 0.00 -0.03 -0.01 0.23 0.69 0.45 4 1 0.52 0.02 0.03 -0.23 -0.01 -0.01 0.33 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.01 0.03 0.00 0.03 0.11 -0.01 0.00 0.01 0.00 11 6 0.00 -0.04 0.01 0.01 -0.08 0.01 0.00 0.00 0.00 12 1 -0.02 0.01 -0.11 -0.04 0.03 -0.25 0.00 0.00 0.00 13 1 -0.12 0.11 0.11 -0.23 0.21 0.22 0.00 0.00 0.00 14 1 0.08 0.35 -0.06 0.17 0.73 -0.13 0.00 0.01 0.00 15 6 -0.04 0.02 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 16 1 -0.03 0.00 0.06 0.02 0.00 -0.03 -0.02 0.00 0.05 17 1 0.12 -0.30 0.15 -0.07 0.18 -0.09 0.00 0.00 0.00 18 1 0.34 0.02 0.00 -0.20 -0.01 0.00 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3159.1850 3691.9128 3813.6321 Red. masses -- 1.1021 1.0674 1.0676 Frc consts -- 6.4808 8.5718 9.1483 IR Inten -- 11.3186 88.2878 51.9177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.78 0.59 0.20 -0.03 -0.02 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 -0.04 0.82 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 -0.21 0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.03 23 1 0.00 0.00 0.00 -0.03 0.01 0.01 -0.80 0.40 0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1123.055231652.138261904.16549 X 0.99913 0.00108 -0.04161 Y 0.00018 0.99954 0.03032 Z 0.04162 -0.03030 0.99867 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07712 0.05243 0.04549 Rotational constants (GHZ): 1.60699 1.09237 0.94779 2 imaginary frequencies ignored. Zero-point vibrational energy 500211.3 (Joules/Mol) 119.55338 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.33 105.61 246.53 285.61 298.27 (Kelvin) 318.48 342.23 367.20 400.09 428.88 470.69 502.58 539.37 611.14 646.30 755.59 800.34 890.86 914.89 1017.53 1146.41 1248.25 1343.80 1368.81 1424.40 1460.18 1482.43 1526.33 1542.97 1638.40 1706.48 1769.79 1840.65 1849.66 1862.40 1884.53 2003.77 2022.92 2047.45 2056.57 2105.35 2115.28 2135.07 2147.67 2160.30 2164.43 2172.05 2188.52 4307.28 4405.15 4406.29 4409.95 4417.28 4510.07 4515.68 4523.36 4524.33 4537.08 4545.36 5311.83 5486.96 Zero-point correction= 0.190520 (Hartree/Particle) Thermal correction to Energy= 0.202077 Thermal correction to Enthalpy= 0.203021 Thermal correction to Gibbs Free Energy= 0.153174 Sum of electronic and zero-point Energies= -536.976841 Sum of electronic and thermal Energies= -536.965285 Sum of electronic and thermal Enthalpies= -536.964340 Sum of electronic and thermal Free Energies= -537.014188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.805 42.861 104.912 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.648 Vibrational 125.028 36.899 32.979 Vibration 1 0.595 1.979 5.008 Vibration 2 0.599 1.967 4.060 Vibration 3 0.626 1.878 2.421 Vibration 4 0.637 1.842 2.147 Vibration 5 0.641 1.829 2.067 Vibration 6 0.648 1.809 1.948 Vibration 7 0.656 1.783 1.819 Vibration 8 0.666 1.754 1.694 Vibration 9 0.679 1.714 1.545 Vibration 10 0.691 1.677 1.428 Vibration 11 0.711 1.621 1.274 Vibration 12 0.727 1.577 1.169 Vibration 13 0.746 1.524 1.060 Vibration 14 0.787 1.416 0.876 Vibration 15 0.808 1.363 0.798 Vibration 16 0.880 1.194 0.598 Vibration 17 0.912 1.126 0.531 Vibration 18 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.350853D-70 -70.454875 -162.228344 Total V=0 0.150749D+18 17.178255 39.554395 Vib (Bot) 0.364403D-84 -84.438418 -194.426642 Vib (Bot) 1 0.455455D+01 0.658445 1.516126 Vib (Bot) 2 0.280838D+01 0.448456 1.032609 Vib (Bot) 3 0.117560D+01 0.070261 0.161783 Vib (Bot) 4 0.100505D+01 0.002189 0.005039 Vib (Bot) 5 0.959103D+00 -0.018135 -0.041757 Vib (Bot) 6 0.893106D+00 -0.049097 -0.113050 Vib (Bot) 7 0.825138D+00 -0.083473 -0.192204 Vib (Bot) 8 0.762812D+00 -0.117582 -0.270743 Vib (Bot) 9 0.692103D+00 -0.159829 -0.368021 Vib (Bot) 10 0.638677D+00 -0.194718 -0.448356 Vib (Bot) 11 0.572144D+00 -0.242495 -0.558365 Vib (Bot) 12 0.528418D+00 -0.277023 -0.637868 Vib (Bot) 13 0.484017D+00 -0.315139 -0.725635 Vib (Bot) 14 0.411868D+00 -0.385242 -0.887052 Vib (Bot) 15 0.382008D+00 -0.417928 -0.962314 Vib (Bot) 16 0.305904D+00 -0.514415 -1.184484 Vib (Bot) 17 0.280417D+00 -0.552196 -1.271479 Vib (Bot) 18 0.236389D+00 -0.626373 -1.442278 Vib (V=0) 0.156571D+04 3.194712 7.356097 Vib (V=0) 1 0.508191D+01 0.706027 1.625687 Vib (V=0) 2 0.335254D+01 0.525375 1.209720 Vib (V=0) 3 0.177752D+01 0.249813 0.575217 Vib (V=0) 4 0.162256D+01 0.210199 0.484002 Vib (V=0) 5 0.158161D+01 0.199099 0.458443 Vib (V=0) 6 0.152354D+01 0.182854 0.421038 Vib (V=0) 7 0.146481D+01 0.165781 0.381724 Vib (V=0) 8 0.141208D+01 0.149858 0.345061 Vib (V=0) 9 0.135382D+01 0.131560 0.302929 Vib (V=0) 10 0.131112D+01 0.117641 0.270879 Vib (V=0) 11 0.125983D+01 0.100314 0.230981 Vib (V=0) 12 0.122748D+01 0.089014 0.204962 Vib (V=0) 13 0.119590D+01 0.077694 0.178896 Vib (V=0) 14 0.114779D+01 0.059863 0.137841 Vib (V=0) 15 0.112923D+01 0.052782 0.121536 Vib (V=0) 16 0.108615D+01 0.035892 0.082644 Vib (V=0) 17 0.107327D+01 0.030707 0.070706 Vib (V=0) 18 0.105306D+01 0.022455 0.051704 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.672857D+06 5.827923 13.419287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001693 0.000007224 -0.000001456 2 1 0.000001050 -0.000000216 0.000002197 3 1 0.000001455 0.000001307 0.000002531 4 1 0.000000431 0.000000881 0.000001178 5 6 0.000014435 -0.000017217 0.000010090 6 6 -0.000015066 -0.000003478 -0.000008526 7 1 -0.000001397 -0.000000560 0.000003353 8 6 -0.000000903 -0.000003536 0.000000320 9 1 -0.000001223 0.000000780 -0.000002226 10 1 -0.000000633 -0.000001017 -0.000001606 11 6 0.000001330 -0.000000279 -0.000001943 12 1 0.000000773 -0.000000396 -0.000000734 13 1 -0.000000169 -0.000001355 -0.000002281 14 1 0.000000454 -0.000000192 -0.000002605 15 6 0.000000570 0.000003434 0.000001455 16 1 -0.000000229 -0.000000117 -0.000000692 17 1 0.000000424 -0.000002639 0.000000862 18 1 -0.000000328 -0.000000366 0.000002798 19 8 -0.000008048 0.000014530 -0.000010734 20 8 -0.000004018 -0.000007355 0.000003931 21 8 0.003671664 -0.024015508 0.013684936 22 8 -0.003668174 0.024021677 -0.013680254 23 1 0.000005910 0.000004398 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.024021677 RMS 0.004747464 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027888141 RMS 0.002721607 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00136 0.00200 0.00248 0.00289 0.00439 Eigenvalues --- 0.00643 0.01355 0.02090 0.02783 0.03568 Eigenvalues --- 0.04189 0.04332 0.04416 0.04478 0.04526 Eigenvalues --- 0.04564 0.04571 0.04710 0.05763 0.07536 Eigenvalues --- 0.08173 0.08379 0.10856 0.12207 0.12386 Eigenvalues --- 0.12569 0.13160 0.14245 0.14449 0.14749 Eigenvalues --- 0.15084 0.16323 0.17794 0.18600 0.19607 Eigenvalues --- 0.19983 0.20601 0.21529 0.25781 0.26440 Eigenvalues --- 0.28457 0.29277 0.29756 0.31373 0.32017 Eigenvalues --- 0.33401 0.33994 0.34137 0.34255 0.34302 Eigenvalues --- 0.34459 0.34530 0.34611 0.34990 0.35031 Eigenvalues --- 0.35207 0.35788 0.38126 0.45346 0.49396 Eigenvalues --- 0.52150 0.548761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 76.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053064 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00000 0.00000 0.00001 0.00001 2.05812 R2 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 R4 2.88452 0.00000 0.00000 -0.00002 -0.00002 2.88450 R5 2.86659 0.00000 0.00000 -0.00005 -0.00005 2.86655 R6 2.87549 0.00000 0.00000 -0.00001 -0.00001 2.87548 R7 2.72528 0.00001 0.00000 0.00008 0.00008 2.72536 R8 2.82296 0.00000 0.00000 0.00000 0.00000 2.82296 R9 2.49962 0.00001 0.00000 0.00006 0.00006 2.49968 R10 1.83353 0.00000 0.00000 0.00000 0.00000 1.83353 R11 2.07596 0.00000 0.00000 0.00002 0.00002 2.07598 R12 2.06464 0.00000 0.00000 -0.00002 -0.00002 2.06462 R13 2.87600 0.00000 0.00000 0.00002 0.00002 2.87602 R14 2.05868 0.00000 0.00000 0.00001 0.00001 2.05868 R15 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R16 2.05655 0.00000 0.00000 0.00000 0.00000 2.05654 R17 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R18 2.05932 0.00000 0.00000 0.00001 0.00001 2.05933 R19 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R20 2.68824 -0.00001 0.00000 -0.00002 -0.00002 2.68821 R21 2.82010 0.02789 0.00000 0.00000 0.00000 2.82010 R22 1.82295 0.00000 0.00000 -0.00001 -0.00001 1.82294 A1 1.89578 0.00000 0.00000 0.00001 0.00001 1.89579 A2 1.89755 0.00000 0.00000 -0.00001 -0.00001 1.89754 A3 1.91556 0.00000 0.00000 0.00001 0.00001 1.91558 A4 1.90468 0.00000 0.00000 0.00000 0.00000 1.90468 A5 1.93580 0.00000 0.00000 0.00001 0.00001 1.93581 A6 1.91395 0.00000 0.00000 -0.00002 -0.00002 1.91393 A7 1.92543 0.00000 0.00000 0.00006 0.00006 1.92549 A8 1.93777 0.00001 0.00000 0.00005 0.00005 1.93782 A9 1.79196 0.00000 0.00000 -0.00003 -0.00003 1.79194 A10 1.97714 -0.00001 0.00000 -0.00001 -0.00001 1.97713 A11 1.90457 0.00001 0.00000 -0.00005 -0.00005 1.90452 A12 1.91780 0.00000 0.00000 -0.00002 -0.00002 1.91778 A13 2.16021 -0.00001 0.00000 0.00002 0.00002 2.16023 A14 2.04554 0.00002 0.00000 -0.00003 -0.00003 2.04550 A15 2.06772 -0.00001 0.00000 -0.00003 -0.00003 2.06769 A16 1.88323 0.00000 0.00000 -0.00004 -0.00004 1.88320 A17 1.90506 0.00000 0.00000 0.00003 0.00003 1.90509 A18 1.99200 0.00000 0.00000 0.00000 0.00000 1.99200 A19 1.83017 0.00000 0.00000 0.00001 0.00001 1.83018 A20 1.91906 0.00000 0.00000 -0.00001 -0.00001 1.91905 A21 1.92686 0.00000 0.00000 0.00001 0.00001 1.92687 A22 1.93990 0.00000 0.00000 -0.00001 -0.00001 1.93989 A23 1.92129 0.00000 0.00000 0.00000 0.00000 1.92129 A24 1.94042 0.00000 0.00000 0.00001 0.00001 1.94043 A25 1.89046 0.00000 0.00000 -0.00001 -0.00001 1.89045 A26 1.87830 0.00000 0.00000 0.00001 0.00001 1.87832 A27 1.89179 0.00000 0.00000 0.00000 0.00000 1.89179 A28 1.94330 0.00000 0.00000 -0.00002 -0.00002 1.94329 A29 1.93400 0.00000 0.00000 0.00002 0.00002 1.93402 A30 1.89987 0.00000 0.00000 0.00001 0.00001 1.89988 A31 1.90080 0.00000 0.00000 -0.00001 -0.00001 1.90079 A32 1.89226 0.00000 0.00000 0.00001 0.00001 1.89226 A33 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A34 1.90928 -0.00001 0.00000 -0.00001 -0.00001 1.90927 A35 1.75650 -0.00001 0.00000 -0.00002 -0.00002 1.75648 A36 1.95141 0.00001 0.00000 -0.00011 -0.00011 1.95131 A37 1.74060 0.00001 0.00000 -0.00003 -0.00003 1.74057 D1 -1.17193 0.00000 0.00000 -0.00015 -0.00015 -1.17208 D2 1.03475 0.00000 0.00000 -0.00008 -0.00008 1.03467 D3 3.08339 0.00000 0.00000 -0.00011 -0.00011 3.08328 D4 0.92294 0.00000 0.00000 -0.00013 -0.00013 0.92281 D5 3.12961 0.00000 0.00000 -0.00006 -0.00006 3.12956 D6 -1.10493 0.00000 0.00000 -0.00008 -0.00008 -1.10501 D7 3.02785 0.00000 0.00000 -0.00013 -0.00013 3.02772 D8 -1.04866 0.00000 0.00000 -0.00006 -0.00006 -1.04873 D9 0.99998 0.00000 0.00000 -0.00009 -0.00009 0.99989 D10 2.31788 0.00000 0.00000 0.00047 0.00047 2.31835 D11 -0.97563 0.00000 0.00000 0.00014 0.00014 -0.97549 D12 0.13344 0.00000 0.00000 0.00036 0.00036 0.13380 D13 3.12311 0.00000 0.00000 0.00004 0.00004 3.12315 D14 -2.00905 0.00000 0.00000 0.00044 0.00044 -2.00861 D15 0.98062 0.00000 0.00000 0.00012 0.00012 0.98074 D16 3.07499 0.00000 0.00000 -0.00010 -0.00010 3.07490 D17 -1.08973 0.00000 0.00000 -0.00011 -0.00011 -1.08983 D18 0.98994 0.00000 0.00000 -0.00010 -0.00010 0.98984 D19 -1.03041 0.00000 0.00000 0.00001 0.00001 -1.03039 D20 1.08806 0.00000 0.00000 0.00001 0.00001 1.08806 D21 -3.11546 0.00000 0.00000 0.00001 0.00001 -3.11545 D22 1.10473 0.00000 0.00000 -0.00008 -0.00008 1.10466 D23 -3.05998 0.00000 0.00000 -0.00009 -0.00009 -3.06007 D24 -0.98032 0.00000 0.00000 -0.00008 -0.00008 -0.98040 D25 3.08807 0.00000 0.00000 -0.00001 -0.00001 3.08806 D26 1.04528 0.00000 0.00000 -0.00004 -0.00004 1.04523 D27 -1.13233 0.00000 0.00000 0.00002 0.00002 -1.13231 D28 1.10872 0.00000 0.00000 0.00067 0.00067 1.10939 D29 -0.87086 0.00000 0.00000 0.00067 0.00067 -0.87019 D30 -3.03597 0.00000 0.00000 0.00063 0.00063 -3.03534 D31 -1.87915 0.00000 0.00000 0.00099 0.00099 -1.87815 D32 2.42446 0.00000 0.00000 0.00099 0.00099 2.42545 D33 0.25935 0.00000 0.00000 0.00095 0.00095 0.26030 D34 -1.37141 -0.00001 0.00000 -0.00068 -0.00068 -1.37209 D35 1.62658 0.00000 0.00000 -0.00098 -0.00098 1.62560 D36 1.04873 0.00000 0.00000 -0.00005 -0.00005 1.04868 D37 -3.13987 0.00000 0.00000 -0.00006 -0.00006 -3.13993 D38 -1.04327 0.00000 0.00000 -0.00006 -0.00006 -1.04333 D39 -3.11566 0.00000 0.00000 -0.00010 -0.00010 -3.11576 D40 -1.02107 0.00000 0.00000 -0.00012 -0.00012 -1.02119 D41 1.07553 0.00000 0.00000 -0.00011 -0.00011 1.07542 D42 -1.10464 0.00000 0.00000 -0.00010 -0.00010 -1.10473 D43 0.98995 0.00000 0.00000 -0.00011 -0.00011 0.98984 D44 3.08655 0.00000 0.00000 -0.00011 -0.00011 3.08644 D45 -1.56216 0.00000 0.00000 -0.00003 -0.00003 -1.56219 D46 1.81545 0.00001 0.00000 0.00110 0.00110 1.81655 Item Value Threshold Converged? 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0.00367166,0.02401551,-0.01368494,0.00366817,-0.02402168,0.01368025,-0 .00000591,-0.00000440,0.00000059\\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 5 days 17 hours 47 minutes 27.2 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 01:55:54 2017.